Questions tagged [cfour]
Questions about the CFOUR software (CCCC = Coupled Cluster for Computational Chemistry)
4
questions
2
votes
1
answer
32
views
MRCC/CFOUR interface bug for a single atom calculation?
I am trying to run the calculation of the DBOC using CFOUR/MRCC interface for a single atom. The calculation runs with no issues without MRCC (i.e. if CC_PROG=MRCC is removed from the ZMAT file below),...
- 1,073
3
votes
2
answers
57
views
How to remove f functions from a cc-pVQZ basis set in CFOUR format?
I need to perform a calculation on a BN system with using cc-pVQZ stripped of the f functions. However, I don't really know how to do this and I have not been able to find a revised one already. I ...
- 536
4
votes
1
answer
102
views
Crash of DF-CCSD or DF-CCSD(T) geometry optimization (MRCC package)
I am interested in geometry optimization at the CCSD(T) or DF-CCSD(T) level, with MRCC.
The calculation, however, crashes when executing prop:
...
- 191
4
votes
1
answer
161
views
Which programs can calculate corrections to the Born-Oppenheimer approximation?
I need to calculate the electric dipole moment of molecules like HD, in which the electric dipole moment is zero in the Born-Oppenheimer approximation (meaning that it's absolutely necessary to ...
- 41