cyllab/ccinput: Release v1.1.1 ...
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...
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Online Access: | https://dx.doi.org/10.5281/zenodo.5907044 https://zenodo.org/record/5907044 |
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ftdatacite:10.5281/zenodo.5907044 2023-12-03T10:28:38+01:00 cyllab/ccinput: Release v1.1.1 ... Robidas, Raphaël Legault, Claude Y. 2022 https://dx.doi.org/10.5281/zenodo.5907044 https://zenodo.org/record/5907044 unknown Zenodo https://github.com/cyllab/ccinput/tree/v1.1.1 https://github.com/cyllab/ccinput/tree/v1.1.1 https://dx.doi.org/10.5281/zenodo.5907043 Open Access BSD 3-Clause "New" or "Revised" License https://opensource.org/licenses/BSD-3-Clause bsd-3-clause info:eu-repo/semantics/openAccess chemistry quantum modeling modelling calculation DFT Automation SoftwareSourceCode article Software 2022 ftdatacite https://doi.org/10.5281/zenodo.590704410.5281/zenodo.5907043 2023-11-03T10:38:06Z 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 ... Software Orca DataCite Metadata Store (German National Library of Science and Technology) |
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Open Polar |
collection |
DataCite Metadata Store (German National Library of Science and Technology) |
op_collection_id |
ftdatacite |
language |
unknown |
topic |
chemistry quantum modeling modelling calculation DFT Automation |
spellingShingle |
chemistry quantum modeling modelling calculation DFT Automation Robidas, Raphaël Legault, Claude Y. cyllab/ccinput: Release v1.1.1 ... |
topic_facet |
chemistry quantum modeling modelling calculation DFT Automation |
description |
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 ... |
format |
Software |
author |
Robidas, Raphaël Legault, Claude Y. |
author_facet |
Robidas, Raphaël Legault, Claude Y. |
author_sort |
Robidas, Raphaël |
title |
cyllab/ccinput: Release v1.1.1 ... |
title_short |
cyllab/ccinput: Release v1.1.1 ... |
title_full |
cyllab/ccinput: Release v1.1.1 ... |
title_fullStr |
cyllab/ccinput: Release v1.1.1 ... |
title_full_unstemmed |
cyllab/ccinput: Release v1.1.1 ... |
title_sort |
cyllab/ccinput: release v1.1.1 ... |
publisher |
Zenodo |
publishDate |
2022 |
url |
https://dx.doi.org/10.5281/zenodo.5907044 https://zenodo.org/record/5907044 |
genre |
Orca |
genre_facet |
Orca |
op_relation |
https://github.com/cyllab/ccinput/tree/v1.1.1 https://github.com/cyllab/ccinput/tree/v1.1.1 https://dx.doi.org/10.5281/zenodo.5907043 |
op_rights |
Open Access BSD 3-Clause "New" or "Revised" License https://opensource.org/licenses/BSD-3-Clause bsd-3-clause info:eu-repo/semantics/openAccess |
op_doi |
https://doi.org/10.5281/zenodo.590704410.5281/zenodo.5907043 |
_version_ |
1784253417177219072 |