Gaussian 16 for Revised Functionals (revG16)


Date of most recent change to this page: July 5, 2023
Date of availability version 3.c01 of revG16: Apr. 12, 2023

revG16

Abstract

revG16 is a version of Gaussian 16 for calculations with revised density functionals.

Author of Revision

revG16 was prepared by Siriluk Kanchanakungwankul, Dayou Zhang, and Donald G. Truhlar.

Availability and Distribution

revG16 is a locally modified version of the Gaussian 16 code. Our license does not permit distribution of modified Gaussian 16 code.

Source Code

Gaussian 16 code is available from Gaussian, Inc.. Because of licensing restrictions, revG16 is only available for internal use; however, external users may find MFM to be useful. MFM is free and unlicensed.

Usage of revG16

One uses revG16 precisely the same way that one uses Gaussian 16 except that when one calls some functionals, one gets a newer version of that functional. The following six functionals were modified:

  1. Call M11, get revM11
  2. Call N12, get GAM
  3. Call M06L, get revM06-L
  4. Call M06, get revM06
  5. Call M062X IOp(3/107=0000001000,3/108=0000001000,3/119=0000010000,3/120=0000010000,3/130=-1,3/131=-1), get M06-SX
  6. Call MN15 em=GD3 iop(3/174=1000000,3/175=-1,3/176=1530000), get CF22D

The use of opt freq keyword to perform geometry optimization and frequency calculation in one job step is not supported. One must perform the subsequent frequency calculation as a separate job step. This may be done using the --Link1-- feature. 

--Link1--
%chk=[put chk filename here]
# [put keyword for the functional here, including the IOps] Geom=AllCheck Guess=TCheck SCRF=Check ChkBasis Freq

All functionals have tested successfully for small systems. You can type:
module load /home/truhlard/shared/softwaremgr/bin/revG16_ver3.c01/modulefile
to get this version.

References and links

Density Functionals from the Truhlar Group
Password-protected link for internal use