Format

Gaussian Input Data File

Summary

Name: Gaussian Input Data File
Identifiers: PUID: fmt/894
Format type: Text (Structured)
Description: Gaussian Input Data files are created by the Gaussian computer program for computational chemistry.
File extensions: gjf
Source: Digital Preservation Department / The National Archives

Note: #*(AM1|PM3|STO-3G|3-21G|3-21g|6-31G|6-31g|augcc-pvtz){0-128}.{0-128}.(-1|2|0)( |,)[0:9]{0-128}[0:9].[0:9]{0-24}[0:9].[0:9]{0-24}[0:9].[0:9] This signature has been developed with reference to the basic structure of Gaussian input files as described: http://www.gaussian.com/g_tech/g_ur/m_input.htm and http://chemistry.umeche.maine.edu/Modeling/GGGauss.html. The 'Route Section' describes the 'Basis Set' used, as listed here: http://www.gaussian.com/g_tech/g_ur/m_basis_sets.htm. The current signature includes the basis sets AM1,PM3,STO-3G,3-21G,3-21g,6-31G,6-31g and augcc-pvtz. It is likely that additional basis sets have been used in this format, if this has been perceived then please feed this back to PRONOM so the signature can be improved.

Min Frag Length: Absolute from BOF
Offset: 1
Max offset: 128
Byte Sequence: (414D31|504D33|53544F2D3347|332D323147|332D323167|362D333147|362D333167|6175672D63632D7076747A){0-128}0A(2D31|30|31)(20|2C)[31:39]{1-128}[30:39]2E[30:39]{0-24}[30:39]2E[30:39]{0-24}[30:39]2E[30:39]
Endianness: None