Questions tagged [cfour]
Questions about the CFOUR software (CCCC = Coupled Cluster for Computational Chemistry)
8
questions
3
votes
1
answer
35
views
CFour beginner: @MKDECK-F, Premature end-of-file on MOL error
Getting acquainted with CFour and I am running into some issues in running a simple calculation with an ECP. My ZMAT file looks as follows:
...
1
vote
1
answer
89
views
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 ...
- 11
6
votes
1
answer
218
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 ...
- 3,535
4
votes
1
answer
122
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 ...
- 4,036
2
votes
1
answer
67
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
5
votes
2
answers
85
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 ...
- 523
4
votes
1
answer
150
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:
...
- 381
4
votes
1
answer
220
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