DOI: 10.14469/hpc/2889 Metadata

Created: 2017-08-12 06:24

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	66KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	13MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	application/xml	Optimised geometry
wavefunction.wfn	1MB	chemical/x-gaussian-wavefunction	'Wavefunction'
Ti_bas.gjf	7KB	chemical/x-gaussian-input	ELF basin analysis, including integrations

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
inchikey	OQGKMOPMBNXJDQ-UHFFFAOYSA-K

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