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

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7 months 2 days 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:
# 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::
# 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:
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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7 months 2 days 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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7 months 2 days 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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