cyllab/ccinput: Release v1.1.1

• Main Authors: Raphaël Robidas, Claude Y. Legault
• Format: Other/Unknown Material
• Language: unknown
• Published: Zenodo 2022
• Subjects: chemistry; quantum; modeling; modelling; calculation; DFT; Automation; Orca
• Online Access: https://doi.org/10.5281/zenodo.5907044

ccinput is an application to generate input files for computational chemistry software. Example usage: $ ccinput gaussian opt M062X -bs def2tzvp -f ethanol.xyz -n 8 --mem 32G %chk=calc.chk %nproc=8 %mem=32000MB #p opt M062X/Def2TZVP File created by ccinput 0 1 C -1.31970000 -0.64380000 0.00000000 H -0.96310000 -1.65260000 0.00000000 H -0.96310000 -0.13940000 -0.87370000 H -2.38970000 -0.64380000 0.00000000 C -0.80640000 0.08220000 1.25740000 H -1.16150000 1.09160000 1.25640000 H -1.16470000 -0.42110000 2.13110000 O 0.62360000 0.07990000 1.25870000 H 0.94410000 0.53240000 2.04240000 ccinput can also be used as python library: >>> from ccinput.wrapper import gen_input >>> inp = gen_input(software="orca", type="ts", method="PBEh-3c", in_file="ethanol.xyz", nproc=16, solvent="ethanol", solvation_model="SMD") *** No solvation radii specified; using default radii *** >>> print(inp) !OPTTS PBEh-3c *xyz 0 1 C -1.31970000 -0.64380000 0.00000000 H -0.96310000 -1.65260000 0.00000000 H -0.96310000 -0.13940000 -0.87370000 H -2.38970000 -0.64380000 0.00000000 C -0.80640000 0.08220000 1.25740000 H -1.16150000 1.09160000 1.25640000 H -1.16470000 -0.42110000 2.13110000 O 0.62360000 0.07990000 1.25870000 H 0.94410000 0.53240000 2.04240000 * %pal nprocs 16 end %cpcm smd true SMDsolvent "ethanol" end >>> Install it with: pip install ccinput