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How do I install GAMESS 2020 R2 to work with Chem3D v21.0?

Mike
  • Updated

Hotkeys:

Gamess, Chem3D, Install, Configure, ChemOffice

 

Details:

 

Chem3D version 15 and above will only support the 64-bit version of the precompiled binaries that are distributed through the official GAMESS site. To make GAMESS function within Chem3D, please follow these steps:

  1. System Requirements
  • Chem3D v 21.0
  • 64-bit Microsoft Windows Operating System
  • GAMESS 64-bit 2020 R2 PGI-BLAS
  • MSMPI 64-bit Microsoft MPI (10.1.12498.18)
  1. Obtaining GAMESS

Downloading GAMESS requires users to register and select the GAMESS 2020 R2 installer from the official GAMESS site: https://www.msg.chem.iastate.edu/GAMESS/download.html 

  • Select the link “obtaining GAMESS”, this re-directs to the GAMESS User License Agreement.
  • Agree with the terms of the GAMESS User License Agreement, enter your email address and select the GAMESS version for Microsoft Windows on the GAMESS registration page, then click on Submit Request.
  • You will receive an email shortly with download instructions. Click on the link in the email and enter credentials provided in the email.
  • Click on the default GAMESS installer "gamess-64-2020-R2-pgiblas.msi" recommended by Chem3D
  1. Installation and setup of GAMESS 2020 R2

To setup GAMESS on a clean win7/8/10 machine:

  • Install gamess-64-2020-R2-pgiblas.msi.
  • Navigate to the install directory (C:\Users\Public\gamess-64\MS-MPI\Version 10.1. 12498.18).
  • Install msmpisetup
  • Navigate to the install directory (C:\Users\Public\gamess-64).
  • Make a tmp directory.

  • Copy and paste rungms.gms file in the same folder, it will create rungms - Copy.gms; rename the rungms - Copy.gms   as parameters.gms

  • Change the last line of parameters.gms
    • Original line: SCRATCHDIR=C:\Users\Public\gamess-64\scratch
    • Changed line: SCRATCHDIR=C:\Users\Public\gamess-64\tmp
  • To validate your gamess installation, from a command window run the following:
    • cd C:\Users\Public\gamess-64

    • runall.bat 2020.R2.pgiblas 1

  1. Running GAMESS with Chem3D V21.0
    • Install and activate Chem3D V21.0
    • Run GAMESS by selecting Calculations->GAMESS Interface.

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