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SCRF keyword

The SCRf keyword in the route section of a Gaussian job requests a calcuJation in the presence of a solvent. SCRF calculations generally require an additional input line following the molecule specification section s terminating blank line, having the following form ... [Pg.239]

SCRF keyword 239 input for 239 options 239 SCRF methods... [Pg.301]

Gaussian also includes a fecility for estimating molecular volumes for SCRF ipole calculations. An energy calculation run with the Vi unw keyword will produce an estimate value for Oq. For example, here is the output indicating the recommended value for oq (or formaldehyde (RHF/6-31+G ) ... [Pg.322]

See other pages where SCRF keyword is mentioned: [Pg.299]    [Pg.527]    [Pg.23]   
See also in sourсe #XX -- [ Pg.239 ]



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Keyword

Keywords

SCRF

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