- Posts: 97
- Thank you received: 3
Can only read custom built fort.55 if scftype=RHF
- Nike
- Topic Author
- Offline
- Premium Member
Less
More
5 years 11 months ago #668
by Nike
Can only read custom built fort.55 if scftype=RHF was created 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:
This one doesn't::
Same thing happens if I try "rohfype=standard" or sctfype=UHF, or even if I try to add:
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
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
Please Log in or Create an account to join the conversation.
- kallay
- Offline
- Administrator
- Mihaly Kallay
5 years 11 months ago #669
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic Can only read custom built fort.55 if scftype=RHF
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.
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
Please Log in or Create an account to join the conversation.
- Nike
- Topic Author
- Offline
- Premium Member
Less
More
- Posts: 97
- Thank you received: 3
5 years 11 months ago #670
by Nike
Replied by Nike on topic Can only read custom built fort.55 if scftype=RHF
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
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
Please Log in or Create an account to join the conversation.
Time to create page: 0.040 seconds