[molpro-user] Molpro CCSD(T) convergence problem
manti027 at umn.edu
manti027 at umn.edu
Wed Jul 8 04:17:27 BST 2009
Hi there,
I am trying to calculate the single point energy of Au atom (Z=79) using
CCSD(T). I have the effective core-potential for 60 electrons and valence
basis set for the 19 electrons of outermost orbitals in the basis set file
included for the calculation.
A calculation with default allocation of core electrons has been initially
conducted with the following input:
************************
gprint,basis,orbitals
include /home/bc2/mantinam/basis/AUCO.mbas
text, Calculate ccsd(t) energy of Au
geometry={Au}
int;thr,16,14
rhf;wf,79,1,1;accu,13;maxit,60 uccsd(t);thresh,energy=13;option,maxit=80
e1=energy;
************************
The error listed in the .out file from the above job is as follows:
*********************************
*********************************
Reference energy: 312.55476997
ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS
TIME
1 1.23024784 -1.11859719 311.43617278 -1.11859719 -0.09156600 0.16D-02
0.29D-01 0 0 10.31
2 1.34431797 -1.20404576 311.35072421 -0.08544856 -0.01802645 0.36D-03
0.21D-01 0 0 20.89
3 1.48078009 -1.19261578 311.36215419 0.01142997 -0.01336297 0.46D-03
0.27D-01 1 1 31.69
4 1.62134698 -1.20226709 311.35250288 -0.00965131 -0.01675052 0.50D-03
0.38D-01 2 2 41.54
5 1.29361641 -1.18545411 311.36931586 0.01681298 -0.00652391 0.38D-03
0.97D-02 3 3 51.28
6 1.41802572 -1.19623641 311.35853356 -0.01078230 -0.00482888 0.56D-03
0.87D-02 4 4 61.09
7 1.40106649 -1.19538985 311.35938012 0.00084656 -0.00450589 0.51D-03
0.80D-02 5 5 70.01
8 1.38253148 -1.19453674 311.36023323 0.00085312 -0.00243274 0.39D-03
0.36D-02 6 6 79.92
9 1.42296530 -1.19530916 311.35946081 -0.00077243 -0.00268666 0.50D-03
0.43D-02 6 1 90.31
10 1.51944935 -1.19869637 311.35607360 -0.00338721 -0.04073747 0.63D-03
0.53D-01 6 0 99.66
11 126.06692364 -1.24279237 311.31197760 -0.04409600 -81.76602138 0.77D-03
0.12D+03 6 0 109.13
UNREASONABLE NORM. CALCULATION STOPPED .........
.... ?ERROR: NO CONVERGENCE. TRIPLES WILL NOT BE DONE. THIS CAN BE AVOIDED
USING THE NOCHECK OPTION.
Spin contamination <S**2-Sz**2-Sz> 0.91672515
RESULTS
=======
Reference energy 312.554769970745
Correlation energy -1.242792366583
!RHF-UCCSD STATE 1.1 ENERGY 311.311977604161
Program statistics:
Available memory in ccsd: 199999900
Min. memory needed in ccsd: 4117444
Max. memory used in ccsd: 6207380
Max. memory used in cckext: 8893506 (11 integral passes)
Max. memory used in cckint: 2908899 ( 1 integral passes)
? Error
? No convergence. This error exit can be avoided using the NOCHECK option
? The problem occurs in ccsd
GA ERROR fehler on processor 0 tmp =
/home/bc2/mantinam/pdir//usr/local/molpro/2006_mpp/lib/molpro-mpp-Linux-x86_64-i8-2006.1/molprop_2006_1_i8_x86_64_tcgmsg.exe.p
Creating: host=blade224, user=mantinam,
file=/usr/local/molpro/2006_mpp/lib/molpro-mpp-Linux-x86_64-i8-2006.1/molprop_2006_1_i8_x86_64_tcgmsg.exe,
port=35013
*********************************
*********************************
To obtain an initial guess for the occupancy of electrons, an initial
Hartree-Fock calculation has been conducted using the following input:
***************************
gprint,basis,orbitals
include /home/bc2/mantinam/basis/AUCO.mbas
text, Calculate ccsd(t) energy of Au
geometry={Au}
int; thr,16,14
rhf;wf,79,1,1;accu,13;maxit,60
***************************
This calculation converged. Although, the electron orbitals occupancy is
quite mixed and is difficult to be interpreted as to which orbital is being
occupied even for the expectedly most stable orbitals. Main part of the
Output obtained from this calculation is attached.
Using the orbital occupancy from the output of the HF calculation, the
error statement "ERROR: NO CONVERGENCE. TRIPLES WILL NOT BE DONE. THIS CAN
BE AVOIDED USING THE NOCHECK OPTION" is obtained again. The input for this
calculation and the error listed lines from the output is as follows:
*****************************
gprint,basis,orbitals
include /home/bc2/mantinam/basis/AUCO.mbas
text, Calculate ccsd(t) energy of Au
geometry={Au}
int;thr,16,14
rhf;occ,14,5,5,3,4,5,3,1;wf,79,1,1;accu,13;maxit,60
uccsd(t);core,10,4,4,2,3,4,2,1;thresh,energy=13;option,maxit=80
e1=energy;
******************************
LINES WITH ERROR IN .OUT FILE:
*******************************
*******************************
Reference energy: 312.48747691
ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS
TIME
1 1.12333348 -0.32484798 312.16262893 -0.32484798 -0.01593550 0.21D-03
0.18D-01 0 0 0.41
2 1.22084300 -0.34039411 312.14708280 -0.01554613 -0.01302992 0.25D-04
0.22D-01 0 0 0.64
3 1.38734108 -0.35177500 312.13570191 -0.01138089 -0.01784110 0.20D-04
0.33D-01 1 1 0.86
4 1.13587345 -0.33124247 312.15623444 0.02053253 -0.00879974 0.40D-04
0.12D-01 2 2 1.08
5 1.28517020 -0.34756285 312.13991406 -0.01632038 -0.00623722 0.33D-04
0.10D-01 3 3 1.30
6 1.25941048 -0.34607371 312.14140320 0.00148914 -0.00571449 0.35D-04
0.90D-02 4 4 1.54
7 1.26525317 -0.34506948 312.14240743 0.00100423 -0.00397328 0.46D-04
0.57D-02 5 5 1.78
8 1.30428486 -0.34749359 312.13998332 -0.00242411 -0.00415983 0.36D-04
0.63D-02 6 6 2.01
9 1.31253180 -0.34769388 312.13978303 -0.00020029 -0.00425153 0.34D-04
0.65D-02 6 2 2.24
10 1.29012937 -0.34728499 312.14019192 0.00040889 -0.00349707 0.50D-04
0.50D-02 6 3 2.47
11 1.40022531 -0.35575824 312.13171866 -0.00847325 -0.05671379 0.32D-04
0.77D-01 6 0 2.68
12 174.19082786 -0.61280116 311.87467575 -0.25704292 -123.04838902
0.20D-04 0.17D+03 6 0 2.88
UNREASONABLE NORM. CALCULATION STOPPED ......
....... ?ERROR: NO CONVERGENCE. TRIPLES WILL NOT BE DONE. THIS CAN BE
AVOIDED USING THE NOCHECK OPTION.
Spin contamination <S**2-Sz**2-Sz> 0.49831182
RESULTS
=======
Reference energy 312.487476907880
Correlation energy -0.612801161430
!RHF-UCCSD STATE 1.1 ENERGY 311.874675746450
Program statistics:
Available memory in ccsd: 199999900
Min. memory needed in ccsd: 313673
Max. memory used in ccsd: 450233
Max. memory used in cckext: 661777 (12 integral passes)
Max. memory used in cckint: 709286 ( 1 integral passes)
? Error
? No convergence. This error exit can be avoided using the NOCHECK option
? The problem occurs in ccsd
GA ERROR fehler on processor 0 tmp =
/home/bc2/mantinam/pdir//usr/local/molpro/2006_mpp/lib/molpro-mpp-Linux-x86_64-i8-2006.1/molprop_2006_1_i8_x86_64_tcgmsg.exe.p
Creating: host=blade209, user=mantinam,
file=/usr/local/molpro/2006_mpp/lib/molpro-mpp-Linux-x86_64-i8-2006.1/molprop_2006_1_i8_x86_64_tcgmsg.exe,
port=34946
*******************************
*******************************
I doubt the values I am feeding for the option "occ" are incorrect. If this
is the case, I am unable to figure out a way out of it as the HF
calculation output is not helpful in understanding the orbital occupancy
correctly due to its nature of highly mixed states. I have no information
of what else could be wrong with the input OR an option that would fix the
situation.
Any suggestions on a way to fix the convergence problem I am facing in
obtaining the total energy of Au atom using CCSD(T) would be greatly
helpful.
Thanks and Regards,
Manjeera
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