Can only read custom built fort.55 if scftype=RHF

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5 years 3 months ago #668 by Nike
This fort.55: scienide2.uwaterloo.ca/~ndattani/FCIDUMPs/FeMoco/fort.55

is read perfectly fine by MRCC if I have sctype=RHF, but does not read at all if I use ROHF or UHF (this is strange because I have an odd number of electrons, so RHF is not what I want).

What am I doing wrong?
I have looked at both open-shell and closed-shell fort.55 files.

This is an example of a MINP which reads the file successfully:
Code:
# TITLE uncontract=off iface=cfour itol=18 scftol=14 cctol=7 calc=CC(3) mem=124GB core=corr ccmaxit=999 scfmaxit=9999 scftype=RHF scfiguess=ao rohftype=semicanonical mult=4 charge=0

This one doesn't::
Code:
# TITLE uncontract=off iface=cfour itol=18 scftol=14 cctol=7 calc=CC(3) mem=124GB core=corr ccmaxit=999 scfmaxit=9999 scftype=ROHF scfiguess=ao rohftype=semicanonical mult=4 charge=0

Same thing happens if I try "rohfype=standard" or sctfype=UHF, or even if I try to add:
Code:
symm=1 occ=34/31 refdet=serialno 31 3

Nothing I tried worked, and I have run out of ideas.

How do I read in my own fort.55 for an open-shell system?
Do I have to trick it into think it's closed shell by changing charge=0 to charge=-3 or something?

With best wishes!
Nike

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  • kallay
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5 years 3 months ago #669 by kallay
Dear Nike,
Please note that your fort.55 file contains integrals over restricted MOs, probably standard ROHF orbitals, because there is only one list of integrals. Consequently, you should set rohftype=standard in the input.

Best regards,
Mihaly Kallay

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  • Nike
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5 years 3 months ago #670 by Nike
Dear Mihaly,
Thanks for the reply. I tried ROHF with standard orbitals and still got the same error when reading the fort.55

With best wishes,
Nike

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