Gaussian 16 Rev. C.01 Release Notes

Features and changes introduced in Revs. B.01 and C.01 are indicated by [REV B] and [REV C], respectively.New FeaturesFunc. ChangesUsing GPUsParallel Perf.CCSD Perf.EquivalenciesBugs Fixed New Modeling Capabilities [REV C] NBO version 7 is supported. There are new...

Gaussian Interface Code Open-Source Public License, v. 1.0

Based on the Mozilla Public License version 2.0 1. Definitions 1.1. “CONTRIBUTOR” means each individual or legal entity that creates, contributes to the creation of, or owns Covered Software. 1.2. “CONTRIBUTION” means Covered Software of a...

Using GPUs

Using GPUs Gaussian 16 can use NVIDIA K40, K80, P100 (Rev. B.01) and V100 (Rev. C.01) GPUs under Linux. Earlier GPUs do not have the computational capabilities or memory size to run the algorithms in Gaussian 16. Allocating Memory for Jobs Allocating sufficient...

Lines in a ModRedundant input section use the following syntax: [Type] N1 [N2 [N3 [N4]]] [A | F] [Type] N1 [N2 [N3 [N4]]] B [Type] N1 [N2 [N3 [N4]]] K | R [Type] N1 [N2 [N3 [N4]]] D [Type] N1 [N2 [N3 [N4]]] H diag-elem [Type] N1 [N2 [N3 [N4]]] S nsteps stepsize N1,...

ReadIsotopes This option allows you to specify alternatives to the default temperature, pressure, frequency scale factor and/or isotopes—298.15 K, 1 atmosphere, no scaling, and the most abundant isotopes (respectively). It is useful when you want to rerun an...

Specifying Generalized Internal Coordinates

This section discusses specifying generalized internal coordinates (GICs) in Gaussian input files. GICs have many potential uses: defining additional coordinates whose values are reported during geometry optimizations, freezing various structural parameters during the...