This script will generate the files required to run a CCCA (Correlation Consistent Composite Approach) in Molpro, given an optimized B3LYP output file.
Run the run_ccca.py script in the folder which contains the b3lyp.out file, this will generate a tmp.txt file containing the optimized geometry from the B3LYP output and the folders necessary for the CCCA method.
Note: The script generates the folders in the directory above, so if, for example, the path to the b3lyp.out is /path/to/b3lyp_out/b3lyp.out, then the folders will be generated in the /path/to/b3lyp_out/ directory.
The following directories will be generated: "dz","tz","qz","ccsdt","ccpvtz","fc1","dk", which correspond to the following methods/basis sets.
- MP2/aug-cc-pVDZ
- MP2/aug-cc-pVTZ
- MP2/aug-cc-pVQZ
- CCSD(T)/cc-pVTZ
- MP2/cc-pVTZ
- MP2(FC1)/aug-cc-pCVTZ
- MP2-DK/cc-pVTZ-DK (Douglass-Kroll Hess Hamiltonian)
These will contain an input.pbs and an input.com file. You may have to change the pbs file depending on your supercomputer's architecture.
The script will only correctly convert the elements H, C, O, Mg, Al, Si, Ca, though a very easy addition at line 38 in the format:
if value == '#':
geom[i][j] = 'X'
where # is the atomic number of the element and X is the symbol (leaving the parentheses).