[molpro-user] repeated CASSCF calculation - two different results:
Caroline Krauter
ckrauter at princeton.edu
Thu May 26 06:12:38 CEST 2016
Dear experts, Prof. Burger,
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:
-1263.16187108
-1263.16042269
-1263.14364086
-1263.17543796
-1263.16355897
I was running the jobs in parallel on 4 cores each.
The relevant part of the input file:
{matrop
READ,scf,TYPE=ORB,SUBTYPE=CANONICAL,File=orbs
SAVE,scf,2160.2,ORBITALS
}
{casscf
start,2160.2
closed,86
occ,96
config,csf
wf,182,1,0
state,1
orbprint,100
maxiter,40
print,civector
}
I could also provide a full set of input files.
I would be very thankful for any hints about what might be going wrong.
Best regards,
Caroline Krauter
On 05/25/2016 04:19 PM, Peter Burger wrote:
> Dear experts,
>
> I have repeated a CASSCF calculation and obtain two different results..
>
> Final CASSCF energies:
>
> -614.27913353 vs -614.29682976 H
>
> The reference states differ in the last digit (they converged with
> the same number of SCF cycles).
>
> !UHF STATE 1.2 Energy -614.174983749842
> !UHF STATE 1.2 Energy -614.174983749841
>
> The codes were run in parallel on 16 cores on the exact same hardware
> (Molpro version 2015.1)
>
> Is this a sign of numerical instability - either code or hardware?
>
> I there a cure?
>
> Best regards
>
> Peter
>
> Number of orbital rotations: 5453 ( 104 Core/Active 3811
> Core/Virtual 0 Active/Active 1538 Active/Virtual)
> Total number of variables: 2582077
>
>
> ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY
> CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
>
> 1 110 27 0 -614.20752867 -614.25168006 -0.04415139
> 0.06581535 0.00265426 0.01172985 0.17D+01 176.90
> 2 70 47 0 -614.25464720 -614.25941429 -0.00476708
> 0.05645649 0.00004046 0.00028798 0.52D+00 441.24
> 3 90 42 0 -614.25993568 -614.26129568 -0.00136000
> 0.00660288 0.00000178 0.00446927 0.43D+00 678.86
> 4 70 46 0 -614.26567248 -614.27766280 -0.01199032
> 0.04259532 0.00039830 0.00059713 0.68D+00 934.54
> 5 70 44 0 -614.27881809 -614.27912994 -0.00031185
> 0.01865182 0.00000968 0.00003024 0.96D-01 1182.08
> 6 60 31 0 -614.27913327 -614.27913353 -0.00000026
> 0.00029918 0.00000000 0.00000918 0.46D-02 1352.32
> 7 60 16 0 -614.27913353 -614.27913353 0.00000000
> 0.00000253 0.00000000 0.00000000 0.00D+00 1444.36
>
> ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.25D-05
>
> Number of orbital rotations: 5453 ( 104 Core/Active 3811
> Core/Virtual 0 Active/Active 1538 Active/Virtual)
> Total number of variables: 2582077
>
>
> ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY
> CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
>
> 1 110 27 0 -614.20752867 -614.25165564 -0.04412697
> 0.06581535 0.00290952 0.01167685 0.17D+01 175.29
> 2 70 47 0 -614.25457713 -614.25932641 -0.00474929
> 0.05596799 0.00004860 0.00033594 0.52D+00 432.76
> 3 86 42 0 -614.25991802 -614.26002741 -0.00010939
> 0.00726826 0.00000001 0.00112142 0.13D+00 671.47
> 4 90 42 0 -614.26005664 -614.26022502 -0.00016838
> 0.00457481 0.00000001 0.00037366 0.17D+00 906.91
> 5 90 40 0 -614.26026701 -614.26035755 -0.00009054
> 0.00412629 0.00000002 0.00033484 0.13D+00 1131.90
> 6 88 40 0 -614.26037277 -614.26041086 -0.00003809
> 0.00187738 0.00000002 0.00036759 0.11D+00 1354.14
> 7 100 40 0 -614.26041739 -614.26045063 -0.00003324
> 0.00142076 0.00000000 0.00049945 0.12D+00 1578.86
> 8 90 41 0 -614.26046420 -614.26063796 -0.00017376
> 0.00211835 0.00000006 0.00104825 0.25D+00 1808.91
> 9 120 45 0 -614.26121765 -614.26689841 -0.00568076
> 0.01223538 0.00001136 0.01069074 0.11D+01 2032.57
> 10 90 48 0 -614.27429321 -614.28858580 -0.01429259
> 0.04215226 0.00006428 0.00753717 0.97D+00 2281.39
> 11 90 48 0 -614.29428392 -614.29664149 -0.00235757
> 0.04543245 0.00000335 0.00118828 0.35D+00 2546.96
> 12 100 45 0 -614.29674677 -614.29682755 -0.00008079
> 0.00348054 0.00000006 0.00036145 0.15D+00 2792.74
> 13 90 44 0 -614.29682976 -614.29683139 -0.00000164
> 0.00085366 0.00000015 0.00004194 0.21D-01 3030.52
> 14 90 23 0 -614.29683140 -614.29683140 0.00000000
> 0.00003072 0.00000000 0.00000000 0.00D+00 3151.56
>
> ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.31D-04
>
> --
> 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:burger at chemie.uni-hamburg.de
> http://www.chemie.uni-hamburg.de/ac/burger/index.html
>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20160526/fc648e4c/attachment-0001.html>
More information about the Molpro-user
mailing list