Complex

DescriptionAvailabilityRelated Keywords Description This keyword allows the molecular orbitals to become complex. It may only be used for closed-shell singlet states. Availability Analytic energies for Hartree-Fock and MP2 only, analytic HF gradients, and numerical HF...

Test

Description Description This keyword suppresses the automatic creation of an archive entry (formerly intended for the Browse Quantum Chemistry Database System). Its antonym is Archive, which is the default. Note that archive entries may be extracted from Gaussian log...

Sparse

DescriptionOptions Description The Sparse keyword says to use sparse matrix storage for performance enhancement of large calculations (above around 400 atoms) [Daniels97]. The keyword’s option allows you to specify the cutoff value for considering matrix...

Scale

DescriptionOptions Description Specifies the frequency scale factor to be used for thermochemistry analysis. The value should be specified as an option: # … Scale=0.95 The default is 1.0 except for compound methods where the scale factor is implicit in being...

TrackIO

DescriptionRelated Keywords Description This keyword requests routine-by-routine statistics of I/O and CPU usage. Related Keywords #P Last updated on: 05 January 2017. [G16 Rev....

Pressure

DescriptionOptions Description Specifies the pressure to be used for thermochemistry analysis (in atmospheres). The value should be specified as an option: # … Pressure=1.5 The default is 1 atmosphere. Options Default Restores the default pressure if a...