Questions tagged [software-input-file-request]

Questions requesting for an input file or part of an input file in order to do a certain thing in a specific software.

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How to choose the orientation of basis functions in a Gaussian calculation?

I am trying to run a g09 calculation for a D5h symmetric molecule using the HF/LANL2DZ level of theory. The molecule is pentagonal planar in geometry, and I would like to visualize the canonical ...
Kevin Freddo's user avatar
2 votes
0 answers
60 views

Help setting the input geometry into standard orientation for a single point g09 calculation

I am trying to run a single point g09 calculation for a pentagonal planar molecule with D5h symmetry using the B3LYP/LANL2DZ level or theory. I would like the calculation to use symmetry, however the ...
Kevin Freddo's user avatar
1 vote
0 answers
13 views

How to write the REBO force field

I want to use the REBO-CHO force field (DOI 10.1088/0953-8984/16/41/008) to study graphene oxide using lammps. But I don't know how to create the input file with the parameters by reading the article ...
Matías Eduardo González Ozuna's user avatar
1 vote
0 answers
87 views

Free energy calculations for lammps

Is there any tutorial or reference available to perform free energy calculations (umbrella sampling; thermodynamic integration; free energy perturbation; wisdom's particle insertion method) etc. with ...
Robin's user avatar
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