ccinput - Computational Chemistry Input Generator
Contents
- Overview
- Installation
- Usage
- Command Line Usage
- Python Library Usage
- Parameter Details
- Software
- Type
- Method
- Basis set (
--basis_set, -bs
) - Custom basis sets (
--custom_basis_sets, -cbs
) - Density fitting (
--density_fitting, -df
) - Structure files (
--file, -f
) - Solvent (
--solvent, -s
) - Solvation model (
--solvation_model, -sm
) - Solvation radii (
--solvation_radii, -sr
) - Custom solvation radii (
-custom_solvation_radii, -csr
) - Parse Name (
--parse_name
) - Specifications (
--specifications
) - Constraints (
--constraints, -co
,--freeze
,--scan
,--from
,--to
,--nsteps
,--step
)
- Presets