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2 years 5 months ago #484 by kallay
Dear Nike,
Thank you for your note. Unfortunately, we have yet found the error.
Have you also tried the LiH/7Z calculation with the hand-coded CCSD code (ccprog=ccsd)?

Best regards,
Mihaly Kallay

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2 years 5 months ago #485 by Nike
Dear Mihaly,
I have not tried the hand-coded CCSD for LiH/7Z, but I mentioned in a previous post that I did try it for Li2/aCV6Za and the norms were roughly the same or even higher than with the automatically generated CCSD. Here are the numbers again:

Automatic CCSD:
Norm of res idual vector: 1.52164432
Norm of residual vector: 103.47784715
Norm of residual vector: 1111.73461563
Norm of residual vector: 1108.54662727
Norm of residual vector: 2716.46073811
Norm of residual vector: 2717.12325935

Hand-coded CCSD:
Norm of residual vector: 1.52164432
Norm of residual vector: 103.47784701
Norm of residual vector: 1111.73474752
Norm of residual vector: 1108.54675967
Norm of residual vector: 2716.46077697
Norm of residual vector: 2717.12319571

Therefore there is probably a bug in the AO-MO transformation, since the problem is the same no matter which CCSD program is used.

With best wishes!
Nike

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1 year 11 months ago #596 by rayxalapa
Mult=3 is set in MINP

but in the output appears
Spin multiplicity: 2
Is it consistent?

Tnaks in advance

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1 year 11 months ago #597 by kallay
Could you also send the output?

Best regards,
Mihaly Kallay

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1 year 11 months ago #598 by rayxalapa
It is not my calculation, it is of Nike: #476
Subject: Hand-coded CCSD also giving huge norm of residual
date 6 months 2 weeks ago
I copy it above

"Dear Mihaly,
Did you have any luck with the tests you started 2 days ago?
- I tried doing CCSDT(Q) with MRCC using CFOUR to calculate the SCF and AO->MO transformation.
- It crashed a few times due to disk space issues. Finally I got the fort.55 written using a different disk. For aCV6Z fort.55 is 755GB and for aCV7Z fort.55 is 2.5TB. In both cases I got the same seg fault error:
************************ 2017-11-24 21:52:26 *************************
Executing xmrcc...

**********************************************************************
CC(3)(4) calculation


Allocation of ****** Mbytes of memory...
Number of spinorbitals: 1508
Number of alpha electrons: 4
Number of beta electrons: 2
Spin multiplicity: 2
z-component of spin: 1.0
Spatial symmetry: 5
Convergence criterion: 1.0E-09
Construction of occupation graphs...
forrtl: severe (174): SIGSEGV, segmentation fault occurred

Fatal error in xmrcc.
Program will stop.

************************ 2017-11-24 21:52:26 *************************
Error at the termination of mrcc.
**********************************************************************

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1 year 11 months ago #599 by kallay
This printout is not correct, but the program considers the correct multiplicity, you can ignore this. I will fix the printout.

Best regards,
Mihaly Kallay
The following user(s) said Thank You: rayxalapa

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