Questions tagged [cfour]

Questions about the CFOUR software (CCCC = Coupled Cluster for Computational Chemistry)

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2 votes
1 answer
34 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),...
Roman Korol's user avatar
  • 1,073
3 votes
2 answers
66 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 ...
farmaceut's user avatar
  • 536
4 votes
1 answer
113 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: ...
EvGeniy's user avatar
  • 371
4 votes
1 answer
173 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 ...
Patrick's user avatar
  • 41