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Dear experts, Prof. Burger,<br>
<br>
I am having exactly the same problem and joined this mailing list
just today to report it. I have run several CASSCF calculations, all
starting with an identical set of previously converged SCF orbitals,
to test it. The following results were obtained with 5 runs:<br>
-1263.16187108<br>
-1263.16042269<br>
-1263.14364086<br>
-1263.17543796<br>
-1263.16355897<br>
<br>
I was running the jobs in parallel on 4 cores each.<br>
<br>
The relevant part of the input file:<br>
{matrop<br>
READ,scf,TYPE=ORB,SUBTYPE=CANONICAL,File=orbs<br>
SAVE,scf,2160.2,ORBITALS<br>
}<br>
{casscf<br>
start,2160.2<br>
closed,86<br>
occ,96<br>
config,csf<br>
wf,182,1,0<br>
state,1<br>
orbprint,100<br>
maxiter,40<br>
print,civector<br>
}<br>
<br>
I could also provide a full set of input files.<br>
<br>
I would be very thankful for any hints about what might be going
wrong.<br>
Best regards,<br>
Caroline Krauter<br>
<br>
<br>
On 05/25/2016 04:19 PM, Peter Burger wrote:<br>
<blockquote
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type="cite">
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Dear experts,<br>
<br>
I have repeated a CASSCF calculation and obtain two different
results..<br>
<br>
Final CASSCF energies:<br>
<br>
-614.27913353 vs -614.29682976 H<br>
<br>
The reference states differ in the last digit (they converged
with the same number of SCF cycles).<br>
<br>
!UHF STATE 1.2 Energy -614.174983749842<br>
!UHF STATE 1.2 Energy -614.174983749841<br>
<br>
The codes were run in parallel on 16 cores on the exact same
hardware (Molpro version 2015.1)<br>
<br>
Is this a sign of numerical instability - either code or hardware?<br>
<br>
I there a cure?<br>
<br>
Best regards<br>
<br>
Peter<br>
<br>
Number of orbital rotations: 5453 ( 104 Core/Active
3811 Core/Virtual 0 Active/Active 1538 Active/Virtual)<br>
Total number of variables: 2582077<br>
<br>
<br>
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY
CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME<br>
<br>
1 110 27 0 -614.20752867 -614.25168006
-0.04415139 0.06581535 0.00265426 0.01172985 0.17D+01
176.90<br>
2 70 47 0 -614.25464720 -614.25941429
-0.00476708 0.05645649 0.00004046 0.00028798 0.52D+00
441.24<br>
3 90 42 0 -614.25993568 -614.26129568
-0.00136000 0.00660288 0.00000178 0.00446927 0.43D+00
678.86<br>
4 70 46 0 -614.26567248 -614.27766280
-0.01199032 0.04259532 0.00039830 0.00059713 0.68D+00
934.54<br>
5 70 44 0 -614.27881809 -614.27912994
-0.00031185 0.01865182 0.00000968 0.00003024 0.96D-01
1182.08<br>
6 60 31 0 -614.27913327 -614.27913353
-0.00000026 0.00029918 0.00000000 0.00000918 0.46D-02
1352.32<br>
7 60 16 0 -614.27913353 -614.27913353
0.00000000 0.00000253 0.00000000 0.00000000 0.00D+00 1444.36<br>
<br>
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.25D-05<br>
<br>
Number of orbital rotations: 5453 ( 104 Core/Active
3811 Core/Virtual 0 Active/Active 1538 Active/Virtual)<br>
Total number of variables: 2582077<br>
<br>
<br>
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY
CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME<br>
<br>
1 110 27 0 -614.20752867 -614.25165564
-0.04412697 0.06581535 0.00290952 0.01167685 0.17D+01
175.29<br>
2 70 47 0 -614.25457713 -614.25932641
-0.00474929 0.05596799 0.00004860 0.00033594 0.52D+00
432.76<br>
3 86 42 0 -614.25991802 -614.26002741
-0.00010939 0.00726826 0.00000001 0.00112142 0.13D+00
671.47<br>
4 90 42 0 -614.26005664 -614.26022502
-0.00016838 0.00457481 0.00000001 0.00037366 0.17D+00
906.91<br>
5 90 40 0 -614.26026701 -614.26035755
-0.00009054 0.00412629 0.00000002 0.00033484 0.13D+00
1131.90<br>
6 88 40 0 -614.26037277 -614.26041086
-0.00003809 0.00187738 0.00000002 0.00036759 0.11D+00
1354.14<br>
7 100 40 0 -614.26041739 -614.26045063
-0.00003324 0.00142076 0.00000000 0.00049945 0.12D+00
1578.86<br>
8 90 41 0 -614.26046420 -614.26063796
-0.00017376 0.00211835 0.00000006 0.00104825 0.25D+00
1808.91<br>
9 120 45 0 -614.26121765 -614.26689841
-0.00568076 0.01223538 0.00001136 0.01069074 0.11D+01
2032.57<br>
10 90 48 0 -614.27429321 -614.28858580
-0.01429259 0.04215226 0.00006428 0.00753717 0.97D+00
2281.39<br>
11 90 48 0 -614.29428392 -614.29664149
-0.00235757 0.04543245 0.00000335 0.00118828 0.35D+00
2546.96<br>
12 100 45 0 -614.29674677 -614.29682755
-0.00008079 0.00348054 0.00000006 0.00036145 0.15D+00
2792.74<br>
13 90 44 0 -614.29682976 -614.29683139
-0.00000164 0.00085366 0.00000015 0.00004194 0.21D-01
3030.52<br>
14 90 23 0 -614.29683140 -614.29683140
0.00000000 0.00003072 0.00000000 0.00000000 0.00D+00 3151.56<br>
<br>
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.31D-04<br>
<br>
<pre class="moz-signature" cols="72">--
Univ.-Prof. Dr. Peter Burger
Institut fuer Anorganische und Angewandte Chemie
Universitaet Hamburg
Martin-Luther-King-Platz 6
D-20146 Hamburg
Tel.:+49 040 42838 3662
FAX 6097
email: <a moz-do-not-send="true" class="moz-txt-link-abbreviated" href="mailto:burger@chemie.uni-hamburg.de">burger@chemie.uni-hamburg.de</a>
<a moz-do-not-send="true" class="moz-txt-link-freetext" href="http://www.chemie.uni-hamburg.de/ac/burger/index.html">http://www.chemie.uni-hamburg.de/ac/burger/index.html</a></pre>
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