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Dear Basir,
<div class=""><br class="">
</div>
<div class="">your 2nd root is not converging (not even close). I would warrant to guess there is another state very close by or your active space is not sufficient to</div>
<div class="">describe this state. I’ve copied this to the whole list since others have more experience with this part of the program.</div>
<div class=""><br class="">
</div>
<div class="">best,</div>
<div class=""><br class="">
</div>
<div class="">-Kirk</div>
<div class=""><br class="">
<div>
<blockquote type="cite" class=""><br class="Apple-interchange-newline">
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Dear Molpro-users,</div>
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Thank you for your reply.</div>
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I have mentioned below both input and output file .</div>
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with regards.</div>
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Basir Ahamed Khan<br class="">
</div>
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-------------------------------------------------------------------</div>
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<br class="">
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The input file is :</div>
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<br class="">
</div>
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basis=aug-cc-pVTZ<br class="">
ANGSTROM<br class="">
geometry={<br class="">
13<br class="">
<br class="">
H 0.0000000000 0.0000000000 1.0764540290<br class="">
C -1.3829489757 0.0000000000 -0.0235459710<br class="">
C 1.3829489757 0.0000000000 -0.0235459710<br class="">
C -0.7170426451 -1.2709157166 -0.0235459710<br class="">
C -0.7170426451 1.2709157166 -0.0235459710<br class="">
C 0.7170426451 -1.2709157166 -0.0235459710<br class="">
C 0.7170426451 1.2709157166 -0.0235459710<br class="">
H -2.4616327395 0.0000000000 0.0910251485<br class="">
H 2.4616327395 0.0000000000 0.0910251485<br class="">
H -1.2935012962 -2.1727274326 0.1062481643<br class="">
H -1.2935012962 2.1727274326 0.1062481643<br class="">
H 1.2935012962 -2.1727274326 0.1062481643<br class="">
H 1.2935012962 2.1727274326 0.1062481643<br class="">
<br class="">
} <br class="">
set,nelec=42<br class="">
hf<br class="">
<br class="">
{multi;<br class="">
closed,6,6,3,3;<br class="">
occ,10,6,6,3;<br class="">
wf;state,2<br class="">
canonical,2140.2}<br class="">
<br class="">
{rs2,mix=2;<br class="">
wf,42,1,0;state,2}<br class="">
---<br class="">
</div>
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<br class="">
</div>
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<br class="">
</div>
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<br class="">
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<br class="">
</div>
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and the output portion is:</div>
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<br class="">
</div>
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-----------------------</div>
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PROGRAM * RS2 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)<br class="">
<br class="">
<br class="">
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06<br class="">
<br class="">
Number of optimized states: 2 Roots: 1 2<br class="">
Number of reference states: 2 Roots: 1 2<br class="">
<br class="">
Reference symmetry: 1 Singlet<br class="">
Number of electrons: 42<br class="">
Maximum number of shells: 7<br class="">
Maximum number of spin couplings: 132<br class="">
<br class="">
Reference space: 185 conf 254 CSFs<br class="">
N elec internal: 32919 conf 86926 CSFs<br class="">
N-1 el internal: 35204 conf 152194 CSFs<br class="">
N-2 el internal: 17783 conf 116662 CSFs<br class="">
<br class="">
Number of electrons in valence space: 30<br class="">
Maximum number of open shell orbitals in reference space: 6<br class="">
Maximum number of open shell orbitals in internal spaces: 12<br class="">
<br class="">
<br class="">
Number of core orbitals: 6 ( 2 2 1 1 )<br class="">
Number of closed-shell orbitals: 12 ( 4 4 2 2 )<br class="">
Number of active orbitals: 7 ( 4 0 3 0 )<br class="">
Number of external orbitals: 412 ( 116 114 91 91 )<br class="">
<br class="">
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)<br class="">
<br class="">
Coulomb and exchange operators available. No transformation done.<br class="">
<br class="">
Number of p-space configurations: 5<br class="">
<br class="">
Reference wavefunction optimized for reference space (refopt=1)<br class="">
<br class="">
State Reference Energy<br class="">
1 -230.97791702<br class="">
2 -230.70029854<br class="">
<br class="">
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.40D-06<br class="">
Number of N-2 electron functions: 722<br class="">
Number of N-1 electron functions: 152194<br class="">
<br class="">
Number of internal configurations: 21818<br class="">
Number of singly external configurations: 15675246<br class="">
Number of doubly external configurations: 15341674<br class="">
Total number of contracted configurations: 31038738<br class="">
Total number of uncontracted configurations: 2492489566<br class="">
<br class="">
Weight factors for SA-density in H0: 0.500000 0.500000<br class="">
<br class="">
FIMAX= 0.14D+00 FXMAX= 0.34D-08 DIAG= F F NOREF=1 NOINT=0 IHPPD=2<br class="">
<br class="">
Nuclear energy: 210.64450737<br class="">
Core energy: -295.56959098<br class="">
Zeroth-order valence energy: -26.88731726 -26.39660481<br class="">
Zeroth-order total energy: -111.81240088 -111.32168842<br class="">
First-order energy: -119.16551614 -119.37861011<br class="">
<br class="">
Using uncontracted singles<br class="">
<br class="">
Diagonal Coupling coefficients finished. Storage: 931955 words, CPU-Time: 0.05 seconds.<br class="">
Energy denominators for pairs finished in 0 passes. Storage: 1215250 words, CPU-time: 0.00 seconds.<br class="">
<br class="">
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME<br class="">
1 1 1 1.08142296 0.00000000 -230.97791702 0.00000000 -0.94569299 0.81D-01 0.25D+00 73.56<br class="">
1 2 2 1.14442675 0.00000000 -230.70029854 0.00000000 -0.98910080 0.14D+00 0.25D+00 73.56<br class="">
2 1 1 1.35117847 -0.97052923 -231.94844625 -0.97052923 -0.00235953 0.73D-03 0.94D-03 469.13<br class="">
2 2 2 1.44824071 -1.03131837 -231.73161691 -1.03131837 -0.00339488 0.24D-02 0.10D-02 469.13<br class="">
3 1 1 1.35652632 -0.97533440 -231.95325142 -0.00480518 -0.00310747 0.55D-04 0.12D-04 785.23<br class="">
3 2 2 1.46100673 -1.03814867 -231.73844720 -0.00683030 -0.00366945 0.22D-03 0.16D-04 785.23<br class="">
4 1 1 1.35707621 -0.97549405 -231.95341107 -0.00015965 -0.00002380 0.10D-05 0.16D-05 1103.35<br class="">
4 2 2 1.46339910 -1.03839047 -231.73868900 -0.00024180 -0.00006723 0.81D-04 0.23D-05 1103.35<br class="">
5 1 1 1.35730996 -0.97550146 -231.95341848 -0.00000741 -0.00010741 0.13D-06 0.34D-07 1419.89<br class="">
5 2 2 1.46474724 -1.03841768 -231.73871622 -0.00002722 -0.00013863 0.71D-04 0.72D-07 1419.89<br class="">
6 1 1 1.35733446 -0.97550187 -231.95341889 -0.00000041 -0.00000175 0.36D-08 0.55D-08 1638.15<br class="">
6 2 2 1.46570218 -1.03843337 -231.73873191 -0.00001569 -0.00001185 0.83D-04 0.33D-07 1638.15<br class="">
7 1 1 1.35734580 -0.97550190 -231.95341892 -0.00000003 -0.00000490 0.58D-09 0.16D-09 1887.73<br class="">
7 2 2 1.46680465 -1.03845170 -231.73875023 -0.00001832 -0.00001443 0.12D-03 0.21D-07 1887.73<br class="">
8 1 1 1.35734717 -0.97550190 -231.95341892 -0.00000000 -0.00000014 0.21D-10 0.30D-10 2201.71<br class="">
8 2 2 1.46830773 -1.03847824 -231.73877678 -0.00002655 -0.00000763 0.18D-03 0.30D-07 2201.71<br class="">
9 1 1 1.35734782 -0.97550190 -231.95341892 -0.00000000 -0.00000027 0.37D-11 0.12D-11 2516.52<br class="">
9 2 2 1.47061044 -1.03852049 -231.73881903 -0.00004225 -0.00000780 0.30D-03 0.46D-07 2516.52<br class="">
10 1 1 1.35734791 -0.97550190 -231.95341892 -0.00000000 -0.00000001 0.17D-12 0.22D-12 2833.21<br class="">
10 2 2 1.47435128 -1.03859050 -231.73888904 -0.00007001 -0.00000780 0.51D-03 0.75D-07 2833.21<br class="">
11 1 1 1.35734795 -0.97550190 -231.95341892 0.00000000 -0.00000002 0.30D-13 0.10D-13 3147.31<br class="">
11 2 2 1.48061686 -1.03870842 -231.73900695 -0.00011792 -0.00000873 0.86D-03 0.13D-06 3147.31<br class="">
12 1 1 1.35734796 -0.97550190 -231.95341892 0.00000000 -0.00000000 0.16D-14 0.20D-14 3460.93<br class="">
12 2 2 1.49125698 -1.03890838 -231.73920692 -0.00019997 -0.00001021 0.15D-02 0.21D-06 3460.93<br class="">
13 1 1 1.35734796 -0.97550190 -231.95341892 0.00000000 -0.00000000 0.27D-15 0.14D-15 3779.14<br class="">
13 2 2 1.50942779 -1.03924829 -231.73954683 -0.00033991 -0.00001245 0.25D-02 0.36D-06 3779.14<br class="">
14 1 1 1.35734796 -0.97550190 -231.95341892 0.00000000 -0.00000000 0.16D-16 0.32D-16 4097.51<br class="">
14 2 2 1.54051419 -1.03982670 -231.74012524 -0.00057841 -0.00001561 0.42D-02 0.62D-06 4097.51<br class="">
15 1 1 1.35734796 -0.97550190 -231.95341892 0.00000000 -0.00000000 0.24D-17 0.64D-17 4407.57<br class="">
15 2 2 1.59370225 -1.04081138 -231.74110992 -0.00098468 -0.00002000 0.72D-02 0.11D-05 4407.57<br class="">
16 1 1 1.35734796 -0.97550190 -231.95341892 0.00000000 -0.00000000 0.27D-18 0.10D-17 4724.43<br class="">
16 2 2 1.67974388 -1.04248806 -231.74278660 -0.00167668 -0.00002483 0.11D-01 0.18D-05 4724.43<br class="">
17 1 1 1.35734796 -0.97550190 -231.95341892 0.00000000 -0.00000000 0.62D-19 0.42D-18 5039.85<br class="">
17 2 2 1.79159266 -1.04519201 -231.74549055 -0.00270395 -0.00002616 0.12D-01 0.28D-05 5039.85<br class="">
18 1 1 1.35734796 -0.97550190 -231.95341892 0.00000000 -0.00000000 0.20D-19 0.10D-18 5355.73<br class="">
18 2 2 1.93344259 -1.04871138 -231.74900991 -0.00351936 -0.00002802 0.13D-01 0.31D-05 5355.73<br class="">
19 1 1 1.35734796 -0.97550190 -231.95341892 0.00000000 -0.00000000 0.00D+00 0.20D-19 5675.40<br class="">
19 2 2 2.11272301 -1.05317507 -231.75347360 -0.00446369 -0.00002950 0.16D-01 0.36D-05 5675.40<br class="">
20 1 1 1.35734796 -0.97550190 -231.95341892 0.00000000 -0.00000000 0.00D+00 0.00D+00 5992.41<br class="">
20 2 2 2.34248357 -1.05882528 -231.75912382 -0.00565021 -0.00003156 0.20D-01 0.43D-05 5992.41<br class="">
21 1 1 1.35734796 -0.97550190 -231.95341892 0.00000000 -0.00000000 0.00D+00 0.00D+00 6310.90<br class="">
21 2 2 2.61283784 -1.06608711 -231.76638565 -0.00726183 -0.00003290 0.20D-01 0.57D-05 6310.90<br class="">
22 1 1 1.35734796 -0.97550190 -231.95341892 0.00000000 -0.00000000 0.00D+00 0.00D+00 6629.01<br class="">
22 2 2 2.92337014 -1.07463979 -231.77493832 -0.00855268 -0.00003300 0.20D-01 0.58D-05 6629.01<br class="">
23 1 1 1.35734796 -0.97550190 -231.95341892 0.00000000 -0.00000000 0.00D+00 0.00D+00 6930.61<br class="">
23 2 2 3.27407886 -1.08446690 -231.78476544 -0.00982712 -0.00003298 0.20D-01 0.58D-05 6930.61<br class="">
24 1 1 1.35734796 -0.97550190 -231.95341892 0.00000000 -0.00000000 0.00D+00 0.00D+00 7123.99<br class="">
24 2 2 3.66496404 -1.09556830 -231.79586684 -0.01110140 -0.00003295 0.20D-01 0.58D-05 7123.99<br class="">
25 1 1 1.35734796 -0.97550190 -231.95341892 0.00000000 -0.00000000 0.00D+00 0.00D+00 7439.83<br class="">
25 2 2 4.09602634 -1.10794386 -231.80824240 -0.01237556 -0.00003292 0.20D-01 0.58D-05 7439.83<br class="">
26 1 1 1.35734796 -0.97550190 -231.95341892 0.00000000 -0.00000000 0.00D+00 0.00D+00 7671.06<br class="">
26 2 2 4.56726623 -1.12159358 -231.82189212 -0.01364972 -0.00003290 0.20D-01 0.58D-05 7671.06<br class="">
27 1 1 1.35734796 -0.97550190 -231.95341892 0.00000000 -0.00000000 0.00D+00 0.00D+00 7938.30<br class="">
27 2 2 5.07868413 -1.13651746 -231.83681599 -0.01492387 -0.00003288 0.20D-01 0.58D-05 7938.30<br class="">
28 1 1 1.35734796 -0.97550190 -231.95341892 0.00000000 -0.00000000 0.00D+00 0.00D+00 8212.17<br class="">
28 2 2 5.63028041 -1.15271548 -231.85301402 -0.01619802 -0.00003287 0.20D-01 0.58D-05 8212.17<br class="">
29 1 1 1.35734796 -0.97550190 -231.95341892 0.00000000 -0.00000000 0.00D+00 0.00D+00 8495.87<br class="">
29 2 2 6.22205535 -1.17018765 -231.87048619 -0.01747217 -0.00003286 0.20D-01 0.58D-05 8495.87<br class="">
30 1 1 1.35734796 -0.97550190 -231.95341892 0.00000000 -0.00000000 0.00D+00 0.00D+00 8846.24<br class="">
30 2 2 6.85400918 -1.18893398 -231.88923251 -0.01874632 -0.00003285 0.20D-01 0.58D-05 8846.24<br class="">
<br class="">
Energy contributions for state 1.1:<br class="">
===================================<br class="">
<br class="">
Energy contr. SQ.Norm of FOWF<br class="">
Space I -0.02650612 0.02285439<br class="">
Space S -0.16604502 0.08512034<br class="">
Space P -0.78295076 0.24937323<br class="">
<br class="">
Energy contributions for state 2.1:<br class="">
===================================<br class="">
<br class="">
Energy contr. SQ.Norm of FOWF<br class="">
Space I -0.04439339 0.05469264<br class="">
Space S -0.37690625 5.54438098<br class="">
Space P -0.76763434 0.25493555<br class="">
<br class="">
?CI HAS NOT CONVERGED IN MAX ITERATIONS<br class="">
<br class="">
<br class="">
=====================================<br class="">
Analysis of CPU times by interactions<br class="">
=====================================<br class="">
<br class="">
I S P<br class="">
<br class="">
I 0.2%<br class="">
S 2.3% 3.7%<br class="">
P 0.0% 90.8% 1.3%<br class="">
<br class="">
Initialization: 0.5%<br class="">
Other: 1.1%<br class="">
<br class="">
Total CPU: 8846.2 seconds<br class="">
=====================================<br class="">
<br class="">
<br class="">
Initialize record 7000.1<br class="">
<br class="">
*******************************************<br class="">
* MS-CASPT2 analysis *<br class="">
*******************************************<br class="">
<br class="">
<br class="">
S final<br class="">
1 2<br class="">
1 1.3573480 0.0096599<br class="">
2 0.0096599 6.8540092<br class="">
<br class="">
Heff final<br class="">
1 2<br class="">
1 -231.9534189 0.0008154<br class="">
2 0.0050610 -231.8892325<br class="">
<br class="">
*******************************************<br class="">
* Diagonalization of Heff *<br class="">
* Unscaled effective Hamiltonian *<br class="">
*******************************************<br class="">
<br class="">
Heff Brandow symmetrized<br class="">
1 2<br class="">
1 -231.9534088 0.0058287<br class="">
2 0.0058287 -231.8892427<br class="">
<br class="">
MS-CASPT2 energies<br class="">
<br class="">
STATE ENERGY MIXING COEFFICIENTS<br class="">
1 -231.9539339 0.9960 -0.0897<br class="">
2 -231.8887175 0.0897 0.9960<br class="">
<br class="">
=====================================<br class="">
</div>
<div style="margin-top: 0px; margin-bottom: 0px; font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255);" class="">
Heff Half Sum symmetrized<br class="">
1 2<br class="">
1 -231.9534189 0.0029382<br class="">
2 0.0029382 -231.8892325<br class="">
<br class="">
MS-CASPT2 energies (unshifted)<br class="">
<br class="">
STATE ENERGY MIXING COEFFICIENTS<br class="">
1 -231.9535531 0.9990 -0.0456<br class="">
2 -231.8890983 0.0456 0.9990<br class="">
<br class="">
*******************************************<br class="">
* End of MS-CASPT2 analysis *<br class="">
* Properties not yet implemented *<br class="">
*******************************************<br class="">
<br class="">
<br class="">
Reference coefficients greater than 0.0500000<br class="">
=============================================<br class="">
2222200022222222022 0.9884378 -0.0122327<br class="">
2222/\0022222222022 0.0085854 0.9761474<br class="">
22222//0222222\\022 0.0171797 0.1114337<br class="">
22222/\0222222/\022 0.0100175 0.1071051<br class="">
22222200222222/\022 0.0089903 0.0858557<br class="">
22222/\022222220022 -0.0833912 -0.0045701<br class="">
2222202022222220022 -0.0753536 0.0060321<br class="">
2222/\2022222220022 0.0005573 -0.0617510<br class="">
<br class="">
Internal coefficients greater than 0.0500000<br class="">
=============================================<br class="">
222/\20022222222022 -0.0000927 0.1128762<br class="">
22222//022\\2222022 -0.0098865 0.0862832<br class="">
222/2\0022222222022 0.0839229 -0.0111166<br class="">
222/20\022222222022 -0.0022642 -0.0740393<br class="">
2222/\2022202222022 -0.0002542 -0.0617769<br class="">
2222202022202222022 -0.0616247 0.0012723<br class="">
22222/\022/\2222022 -0.0070944 0.0582187<br class="">
<br class="">
Coefficients of singly external configurations greater than 0.0500000<br class="">
=====================================================================<br class="">
<br class="">
222220002222222\022 7.3 -0.0047021 -1.8412017<br class="">
22222000222\2222022 7.2 0.0050488 1.4039580<br class="">
2222200022222\22022 7.3 -0.0024417 -0.1074193<br class="">
22222/00222\22\2022 4.4 -0.0036639 -0.0936879<br class="">
222220002222\222022 7.3 -0.0015352 0.0885065<br class="">
222220/0222\222\022 4.4 -0.0651159 0.0020724<br class="">
222220\0222/222\022 4.4 -0.0643330 0.0018676<br class="">
2222\/\0222/222\022 4.4 -0.0000738 -0.0615472<br class="">
2222\//0222\222\022 4.4 -0.0002172 -0.0583523<br class="">
22222\002/22222\022 4.4 -0.0015320 -0.0575831<br class="">
22222\0022/2222\022 4.4 0.0142941 -0.0565975<br class="">
222220002222222\022 8.3 0.0036673 -0.0559464<br class="">
22222/00222\222\022 4.4 -0.0522143 -0.0013995<br class="">
<br class="">
Coefficients of fixed reference functions:<br class="">
==========================================<br class="">
<br class="">
State Coefficients<br class="">
1 1.000000 0.000000<br class="">
2 0.000000 1.000000<br class="">
<br class="">
Coefficients of rotated reference functions:<br class="">
============================================<br class="">
<br class="">
State Coefficients<br class="">
1 1.000000 0.000000<br class="">
2 0.000000 1.000000<br class="">
<br class="">
<br class="">
<br class="">
RESULTS FOR STATE 1.1<br class="">
=====================<br class="">
<br class="">
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated)<br class="">
<br class="">
Energy contributions of configuration classes<br class="">
<br class="">
CLASS SQ.NORM ECORR1 ECORR2<br class="">
+++++++++++++++++++++++++++++++++++++++++++++++++++<br class="">
Internals 0.02285439 -0.02650612 0.92261658<br class="">
Singles 0.08512034 -0.16604502 -0.33213574<br class="">
Pairs 0.24937323 -0.78295075 -1.56611696<br class="">
Total 1.35734796 -0.97550189 -0.97563612<br class="">
+++++++++++++++++++++++++++++++++++++++++++++++++++<br class="">
<br class="">
<br class="">
Reference energy -230.97791702<br class="">
Nuclear energy 210.64450737<br class="">
Kinetic energy 230.82144006<br class="">
One electron energy -718.16636550<br class="">
Two electron energy 275.56830500<br class="">
Virial quotient -1.00490471<br class="">
Correlation energy -0.97563612<br class="">
!RSPT2 STATE 1.1 Energy -231.953553134506<br class="">
<br class="">
Properties without orbital relaxation:<br class="">
<br class="">
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.59918422<br class="">
Dipole moment /Debye 0.00000000 0.00000000 1.52287462<br class="">
<br class="">
<br class="">
<br class="">
RESULTS FOR STATE 2.1<br class="">
=====================<br class="">
<br class="">
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated)<br class="">
<br class="">
Energy contributions of configuration classes<br class="">
<br class="">
CLASS SQ.NORM ECORR1 ECORR2<br class="">
+++++++++++++++++++++++++++++++++++++++++++++++++++<br class="">
Internals 0.05469264 -0.04439340 0.94998327<br class="">
Singles 5.54438098 -0.22693318 -0.60377126<br class="">
Pairs 0.25493555 -0.76755074 -1.53501177<br class="">
Total 6.85400918 -1.03887732 -1.18879976<br class="">
+++++++++++++++++++++++++++++++++++++++++++++++++++<br class="">
<br class="">
<br class="">
Reference energy -230.70029854<br class="">
Nuclear energy 210.64450737<br class="">
Kinetic energy 229.72692679<br class="">
One electron energy -712.47725205<br class="">
Two electron energy 269.94364639<br class="">
Virial quotient -1.00941192<br class="">
Correlation energy -1.18879976<br class="">
!RSPT2 STATE 2.1 Energy -231.889098297841<br class="">
<br class="">
Properties without orbital relaxation:<br class="">
<br class="">
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.31181803<br class="">
Dipole moment /Debye 0.00000000 0.00000000 0.79251047<br class="">
<br class="">
!RSPT overlap <2.1||1.1> 0.003167004575<br class="">
<br class="">
!RSPT trans <2.1|DMZ|1.1> -0.362581398851 au = -0.921529631692 Debye<br class="">
<br class="">
? Error<br class="">
? No convergence. This error exit can be avoided using the NOCHECK option<br class="">
? The problem occurs in cipro<br class="">
<span class="Apple-converted-space"> </span><br class="">
<br class="">
</div>
<div style="margin-top: 0px; margin-bottom: 0px; font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255);" class="">
------------------------<br class="">
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255); word-wrap: break-word;" class="">
<hr tabindex="-1" style="display: inline-block; width: 1260.265625px;" class="">
<div id="divRplyFwdMsg" dir="ltr" class=""><font face="Calibri, sans-serif" style="font-size: 11pt;" class=""><b class="">From:</b><span class="Apple-converted-space"> </span>Peterson, Kirk <<a href="mailto:kipeters@wsu.edu" class="">kipeters@wsu.edu</a>><br class="">
<b class="">Sent:</b><span class="Apple-converted-space"> </span>Thursday, August 31, 2017 3:03 PM<br class="">
<b class="">To:</b><span class="Apple-converted-space"> </span>KhanBasir Ahamed (자연과학부)<br class="">
<b class="">Cc:</b><span class="Apple-converted-space"> </span>molpro-user molpro-user<br class="">
<b class="">Subject:</b><span class="Apple-converted-space"> </span>Re: [molpro-user] problem in caspt2</font>
<div class=""> </div>
</div>
<div class="">Could you post all of the caspt2 part of the output to the list? It is impossible to see what might be going on from what you’ve given.
<div class=""><br class="">
</div>
<div class="">regards,</div>
<div class=""><br class="">
</div>
<div class="">-Kirk</div>
<div class=""><br class="">
<div class="">
<blockquote type="cite" class="">
<div class="">On Aug 30, 2017, at 9:38 AM, KhanBasir Ahamed (자연과학부) <<a href="mailto:bakhan@unist.ac.kr" class="">bakhan@unist.ac.kr</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class=""><font class="" size="2" face="Calibri,Arial,Helvetica,sans-serif" style="font-family: Calibri, Arial, Helvetica, sans-serif; font-style: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; background-color: rgb(255, 255, 255);"><span class="" style="font-size: 16px; background-color: white; font-weight: normal; text-transform: none;"><font class="" size="3" face="Calibri,Arial,Helvetica,sans-serif"><span dir="ltr" class="" style="font-size: 12pt;">
<div class="" style="margin-top: 0px; margin-bottom: 0px;">Dear Molpro-users,</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;">I would like to calculate the CASPT2 of a ion-molecule complex.</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;">Let say, my system comprises with benzene and proton (C6H6,p) like as:</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"><br class="">
</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;">________________________________________________________________</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;">basis=aug-cc-pVTZ<br class="">
ANGSTROM<br class="">
geometry={<br class="">
13<br class="">
<br class="">
H 0.0000000000 0.0000000000 1.0764540290<br class="">
C -1.3829489757 0.0000000000 -0.0235459710<br class="">
C 1.3829489757 0.0000000000 -0.0235459710<br class="">
C -0.7170426451 -1.2709157166 -0.0235459710<br class="">
C -0.7170426451 1.2709157166 -0.0235459710<br class="">
C 0.7170426451 -1.2709157166 -0.0235459710<br class="">
C 0.7170426451 1.2709157166 -0.0235459710<br class="">
H -2.4616327395 0.0000000000 0.0910251485<br class="">
H 2.4616327395 0.0000000000 0.0910251485<br class="">
H -1.2935012962 -2.1727274326 0.1062481643<br class="">
H -1.2935012962 2.1727274326 0.1062481643<br class="">
H 1.2935012962 -2.1727274326 0.1062481643<br class="">
H 1.2935012962 2.1727274326 0.1062481643<br class="">
<br class="">
} <span class="Apple-converted-space"> </span><br class="">
set,nelec=42<br class="">
hf<br class="">
<br class="">
{multi;<br class="">
closed,6,6,3,3;<br class="">
occ,10,6,6,3;<br class="">
wf;state,2<br class="">
canonical,2140.2}<br class="">
<br class="">
{rs2,mix=2;<br class="">
wf;state,2}</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;">__________________________________________________________________<br class="">
</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"><br class="">
</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;">But it shows error. For your convenience I copied and paste the last portion of output file.<br class="">
</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;">I would be glad if anyone can help for this problem.</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"><br class="">
</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;">With regards,</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;">Basir Ahamed Khan<br class="">
</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"><br class="">
</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"><br class="">
</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"><br class="">
</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"><br class="">
</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"><br class="">
</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"><br class="">
</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"><br class="">
</div>
</span></font></span></font><span class="" style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; font-style: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; background-color: rgb(255, 255, 255); float: none; display: inline !important;"></span>
<div class="" style="margin-top: 0px; margin-bottom: 0px; font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; font-style: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; background-color: rgb(255, 255, 255);">
RESULTS FOR STATE 1.1<br class="">
=====================<br class="">
<br class="">
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated)<br class="">
<br class="">
Energy contributions of configuration classes<br class="">
<br class="">
CLASS SQ.NORM ECORR1 ECORR2<br class="">
+++++++++++++++++++++++++++++++++++++++++++++++++++<br class="">
Internals 0.02285439 -0.02650612 0.92261658<br class="">
Singles 0.08512034 -0.16604502 -0.33213574<br class="">
Pairs 0.24937323 -0.78295075 -1.56611696<br class="">
Total 1.35734796 -0.97550189 -0.97563612<br class="">
+++++++++++++++++++++++++++++++++++++++++++++++++++<br class="">
<br class="">
<br class="">
Reference energy -230.97791702<br class="">
Nuclear energy 210.64450737<br class="">
Kinetic energy 230.82144006<br class="">
One electron energy -718.16636550<br class="">
Two electron energy 275.56830500<br class="">
Virial quotient -1.00490471<br class="">
Correlation energy -0.97563612<br class="">
!RSPT2 STATE 1.1 Energy -231.953553134590<br class="">
<br class="">
Properties without orbital relaxation:<br class="">
<br class="">
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.59918422<br class="">
Dipole moment /Debye 0.00000000 0.00000000 1.52287462<br class="">
<br class="">
<br class="">
<br class="">
RESULTS FOR STATE 2.1<br class="">
=====================<br class="">
<br class="">
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated)<br class="">
<br class="">
Energy contributions of configuration classes<br class="">
<br class="">
CLASS SQ.NORM ECORR1 ECORR2<br class="">
+++++++++++++++++++++++++++++++++++++++++++++++++++<br class="">
Internals 0.05469264 -0.04439341 0.94998327<br class="">
Singles 5.54438085 -0.22693318 -0.60377126<br class="">
Pairs 0.25493555 -0.76755074 -1.53501177<br class="">
Total 6.85400905 -1.03887732 -1.18879976<br class="">
+++++++++++++++++++++++++++++++++++++++++++++++++++<br class="">
<br class="">
<br class="">
Reference energy -230.70029854<br class="">
Nuclear energy 210.64450737<br class="">
Kinetic energy 229.72692680<br class="">
One electron energy -712.47725207<br class="">
Two electron energy 269.94364640<br class="">
Virial quotient -1.00941192<br class="">
Correlation energy -1.18879976<br class="">
!RSPT2 STATE 2.1 Energy -231.889098300045<br class="">
<br class="">
Properties without orbital relaxation:<br class="">
<br class="">
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.31181804<br class="">
Dipole moment /Debye 0.00000000 0.00000000 0.79251051<br class="">
<br class="">
!RSPT overlap <2.1||1.1> 0.003167004374<br class="">
<br class="">
!RSPT trans <2.1|DMZ|1.1> -0.362581392446 au = -0.921529615414 Debye<br class="">
<br class="">
? Error<br class="">
? No convergence. This error exit can be avoided using the NOCHECK option<br class="">
? The problem occurs in cipro<br class="">
<br class="">
</div>
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