Re: molden2qmc
Posted: Sat Jun 24, 2017 5:48 am
In 3.0.1 version of molden2qmc QChem is supported.
For QChem only spherical-harmonic angular functions are supported. You should checkout PURECART variable which handle the angular form of the basis functions, default value is applicable.
To get molden output in QChem run it with the following parameters:
MOLDEN_FORMAT true
PRINT_ORBITALS 2000 # or more than number of orbitals
After that extract molden data from output file with sed utility:
pat1="======= MOLDEN-FORMATTED INPUT FILE FOLLOWS ======="
pat2="======= END OF MOLDEN-FORMATTED INPUT FILE ======="
sed -n "/$(pat1)/,/$(pat2)/{/$(pat1)/!{/$(pat2)/!p}}" qchem_out > mol.molden
and than run molden2qmc with code 7
molden2qmc.py 7 mol.molden
molden2qmc now is none-interactive and can be used in a batch execution.
usage: molden2qmc.py [-h] [--pseudoatoms PSEUDOATOMS] code input_file [output_file]
This script converts a MOLDEN file to a CASINO gwfn.data file.
positional arguments:
code number corresponding to the quantum chemistry code used to produce this MOLDEN file:
0 -- TURBOMOLE
1 -- PSI4
2 -- CFOUR 2.0beta
3 -- ORCA 3.X - 4.X
4 -- DALTON2013
5 -- MOLPRO
6 -- NWCHEM
7 -- QCHEM 4.X
input_file filename with path to MOLDEN file
output_file filename with path to output file
optional arguments:
-h, --help show this help message and exit
--pseudoatoms PSEUDOATOMS
This script did not detect if a pseudopotential was used.
Please enter the list of atoms for those pseudopotential was used:
none = pseudopotential was not used for any atoms in this calculation.
all = pseudopotential was used for all atoms in this calculation.
white space separated numbers = number of pseudoatoms (started from 1).
For QChem only spherical-harmonic angular functions are supported. You should checkout PURECART variable which handle the angular form of the basis functions, default value is applicable.
To get molden output in QChem run it with the following parameters:
MOLDEN_FORMAT true
PRINT_ORBITALS 2000 # or more than number of orbitals
After that extract molden data from output file with sed utility:
pat1="======= MOLDEN-FORMATTED INPUT FILE FOLLOWS ======="
pat2="======= END OF MOLDEN-FORMATTED INPUT FILE ======="
sed -n "/$(pat1)/,/$(pat2)/{/$(pat1)/!{/$(pat2)/!p}}" qchem_out > mol.molden
and than run molden2qmc with code 7
molden2qmc.py 7 mol.molden
molden2qmc now is none-interactive and can be used in a batch execution.
usage: molden2qmc.py [-h] [--pseudoatoms PSEUDOATOMS] code input_file [output_file]
This script converts a MOLDEN file to a CASINO gwfn.data file.
positional arguments:
code number corresponding to the quantum chemistry code used to produce this MOLDEN file:
0 -- TURBOMOLE
1 -- PSI4
2 -- CFOUR 2.0beta
3 -- ORCA 3.X - 4.X
4 -- DALTON2013
5 -- MOLPRO
6 -- NWCHEM
7 -- QCHEM 4.X
input_file filename with path to MOLDEN file
output_file filename with path to output file
optional arguments:
-h, --help show this help message and exit
--pseudoatoms PSEUDOATOMS
This script did not detect if a pseudopotential was used.
Please enter the list of atoms for those pseudopotential was used:
none = pseudopotential was not used for any atoms in this calculation.
all = pseudopotential was used for all atoms in this calculation.
white space separated numbers = number of pseudoatoms (started from 1).