Hello,
I was running a rotational g of SO with MCSCF and a relatively small CAS and the aug-cc-pCV5Z basis set.
The calculation dies with this error:
Too many chains - PT1SOR
forrtl: severe (71): integer divide by zero
Does anyone know what this is about? (I have run all basis aug-cc-pVXZ and aug-cc-pCVXZ, X=T,Q without any problem)
I admit I am not familiar with the part of the code that produces the error message, so I am sure what's going on...
Thanks
Sonia
Too many chains - PT1SOR
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- Posts: 545
- Joined: 15 Oct 2013, 05:37
- First name(s): Peter
- Middle name(s): Robert
- Last name(s): Taylor
- Affiliation: Tianjin University
- Country: China
Re: Too many chains - PT1SOR
MAXCHN is being exceeded (the forrtl error just results from the QUIT routine --- it's the MAXCHN error message that's meaningful). This relates to determining the number of chains and the size of the buffers for the "backchained" sort for transforming the 2nd-order reduced density matrix. I think you can try increasing MAXCHN (defined in ptrbuf.h which is not in the include directory but in the abacus directory itself --- I don't remember why but we must have had some reason at some point...) and rebuild the code.
Best regards
Pete
P.S. There is a routine that prints a lot of the sort parameters: it's in abaptr.F but presumably needs some fiddling with print levels. But in any event if e.g. cc-pCVQZ works with the default I think if you redefine to 400 (so twice the default) cc-pCV5Z ought to work then.
Best regards
Pete
P.S. There is a routine that prints a lot of the sort parameters: it's in abaptr.F but presumably needs some fiddling with print levels. But in any event if e.g. cc-pCVQZ works with the default I think if you redefine to 400 (so twice the default) cc-pCV5Z ought to work then.
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