Questions tagged [cfour]

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

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Why is my symlink not working?

I am attempting to complete calculations for atoms using CFOUR. I cloned a GitHub repository that included a correct GENBAS file. I then created a folder outside of the directory of the git clone to ...
TheorVHP's user avatar
6 votes
1 answer
194 views

What is the correct way to set up occupation for single atom in CFOUR software?

I am doing some calculations on single oxygen atom (O) using CFOUR. According to a previous answer to this question and according to how CFOUR treats non-Abelian groups, I am considering the (O) atom ...
Jaafar Mehrez's user avatar
4 votes
1 answer
85 views

When orbitals are labeled based on their irreps in D2h, how are the orbitals ordered for an N atom?

I am performing calculations on a Nitrogen atom using CFOUR. A nitrogen atom has a point group of Dinfh, but ⁠CFOUR uses a lower symmetry of D2h instead. So, looking at the available Irreducible ...
Hemanth Haridas's user avatar
2 votes
1 answer
38 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
5 votes
2 answers
74 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
  • 556
4 votes
1 answer
121 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
185 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
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