Broken workflow for ROHF-CCSD

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8 months 4 weeks ago #741 by SBehnle
Dear mrcc developers,
i'm currently trying to run a canonical CCSD calculation on top of a ROHF reference.
The calculation however crashes as soon as uccsd is called.
The error message is
forrtl: No such file or directory
forrtl: severe (29): file not found, unit 918, file /mnt/home/behnle/WJobs/RO-REMP/testcalcs/MRCC/H2O+/abcdaa1
Image              PC                Routine            Line        Source             
uccsd              0000000000E72DDC  Unknown               Unknown  Unknown
uccsd              000000000041937B  Unknown               Unknown  Unknown
uccsd              00000000004021C8  Unknown               Unknown  Unknown
uccsd              0000000000400336  Unknown               Unknown  Unknown
uccsd              0000000000F102E5  Unknown               Unknown  Unknown
uccsd              0000000000400229  Unknown               Unknown  Unknown

Judged from the output it seems to me that ovirt does a transformation for restricted orbitals when i select scftype=ROHF and ROHFTYPE=standard but dmrcc then calls uccsd which expects other integral files.
The calculation however works when i select semicanonical orbitals. It also works when i select ccprog=mrcc.

Files present directly after the crash:
total 6.4M
-rw-r--r-- 1 behnle users 9.3K  6. Sep 16:07 H2O+_MP2.out
-rw-r--r-- 1 behnle users   38  6. Sep 16:07 EXIT
-rw-r--r-- 1 behnle users   85  6. Sep 16:07 iface
-rw-r--r-- 1 behnle users 704K  6. Sep 16:07 fort.28
-rw-r--r-- 1 behnle users 2.4M  6. Sep 16:07 fort.131
-rw-r--r-- 1 behnle users 1.5M  6. Sep 16:07 fort.87
-rw-r--r-- 1 behnle users 1.1M  6. Sep 16:07 fort.55
-rw-r--r-- 1 behnle users 7.2K  6. Sep 16:07 fort.78
-rw-r--r-- 1 behnle users  352  6. Sep 16:07 fort.56
-rw-r--r-- 1 behnle users 2.9K  6. Sep 16:07 SCFDENSITIES
-rw-r--r-- 1 behnle users 2.9K  6. Sep 16:07 FOCK
-rw-r--r-- 1 behnle users  17K  6. Sep 16:07 MOLDEN
-rw-r--r-- 1 behnle users 4.3K  6. Sep 16:07 MOCOEF
-rw-r--r-- 1 behnle users 489K  6. Sep 16:07 VARS
-rw-r--r-- 1 behnle users 2.4K  6. Sep 16:07 SCHOL
-rw-r--r-- 1 behnle users 4.8K  6. Sep 16:07 OEINT
-rw-r--r-- 1 behnle users 7.1K  6. Sep 16:07 TEDAT
-rw-r--r-- 1 behnle users 254K  6. Sep 16:07 TEINT
-rw-r--r-- 1 behnle users 2.1K  6. Sep 16:07 PRINT
-rw-r--r-- 1 behnle users 5.3K  6. Sep 16:07 SROOT
-rw-r--r-- 1 behnle users  400  6. Sep 16:07 SYMTRA
-rw-r--r-- 1 behnle users  400  6. Sep 16:07 fort.11
-rw-r--r-- 1 behnle users   49  6. Sep 16:07 OCCUP
-rw-r--r-- 1 behnle users  204  6. Sep 16:07 COORD.xyz
-rw-r--r-- 1 behnle users  169  6. Sep 16:07 MOLDEN.perm
-rw-r--r-- 1 behnle users 1.7K  6. Sep 16:07 KEYWD
-rw-r--r-- 1 behnle users  366  6. Sep 16:07 MINP
-rw-r--r-- 1 behnle users    0  6. Sep 16:01 abcda
-rw-r--r-- 1 behnle users    0  6. Sep 14:45 DAO
-rw-r--r-- 1 behnle users   64  6. Sep 14:45 SCFDENSITIES.H.cc-pvdz.0
-rw-r--r-- 1 behnle users  704  6. Sep 14:45 SCFDENSITIES.O.cc-pvdz.0
The full input and output for the crashing calculation are attached.
Am i doing something wrong?
Best
Stefan Behnle


PS originally, my plan was to run non-RI MP2 calculations ideally both with semicanonical orbitals and iteratively with standard ROHF orbitals but according to the manual, this seems to be impossible.
Attachments:

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8 months 4 weeks ago #742 by kallay
Dear Stefan,
I cannot reproduce this. With the version you use rohftype=semicanonical is set by default, and the calculation runs smoothly. Probably you mix various mrcc versions.
Anyway, if you set rohftype=semicanonical, you should avoid this problem.
Please note that MP2 with standard ROHF orbitals is not possible.

Best regards,
Mihaly Kallay

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8 months 4 weeks ago #743 by SBehnle
Dear Prof. Kállay,
thanks for the extremely quick answer.
You were right on the potentially mixed mrcc versions, that's pretty embarrassing.
Anyway, what still does not work is when i set ccprog=ccsd and rohftype=standard.
Is this supposed to work at all?
Best regards
Stefan Behnle

PS if rohftype=semicanonical is the default, p. 118 of the manual needs to be updated IMHO

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