Chem3D - GAMESS Interface

BRIEF DESCRIPTION:

Gamess operation in Chem3D still requires

1. Manual changes for SCRATCHDIR location from "scratch" to "tmp" in rungms.gms file,

2. Making a duplicate copy of it with parameters.gms name

3. And creating tmp directory in Gamess-64 installation folder

DISCUSSION:

Gamess is the only FREE ab initio quantum chemistry package linked to Chem3D, that's why proper working of it is very important.

Gamess Installation and proper working with Chem3D requires 3 steps:

• Gamess installation,

• installation of recommended version of Microsoft MPI

• and some minor modifications to gms-files.

For the first time recommended requirements in Install Gamess Interface of Chem3D match current version of Gamess and MS MPI that comes with Gamess installation (VD-BetaV21-0015.png, green rectangles).

Gamess installation Readme pdf-file [GAMESS-Windows-64-Bit-README-THEN-README-AGAIN.Pdf, page 29] still recommends archaic 2013 version for Chem3D (VD-BetaV21-0016.png, red rectangle and arrow).

Detailed information on how to manually perform required changes to make Gamess interface working in Chem3D provided as a link to PerkinElmer KnowledgeBase Technical Support webpage [TechNote 3734] (VD-BetaV21-0017.png, green rectangle with arrow):

http://informatics.perkinelmer.com/Support/KnowledgeBase/details/Default?TechNote=3734

Provided KnowledgeBase Content needs to be updated with relevant information:

1. Chem3D v18.1 --> Chem3D v21

2. "gamess-64-2018-R1-pgi-mkl.msi" --> "gamess-64-2020-R2-pgiblas.msi"

3. msmpi version 7 --> version 10.1.12498.18

4. Source of MS-MPI version from the link provided [https://www.microsoft.com/en-us/download/details.aspx?id=52981 ] to the "MS-MPI/Version 10.1.12498.18" folder in Gamess-64 installation path.

EXPECTED CHANGES:

1. Updates to the content of KnowledgeBase to reflect current version of Chem3D, recommended version of Gamess, and MS-MPI.

2. Contact Gamess Team to do testing-changes in regards of recommended archaic 2013 version of Gamess to run at Chem3D.

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FILES:

VD-BetaV21-0015.png
VD-BetaV21-0016.png
VD-BetaV21-0017.png

GAMESS-Windows-64-Bit-README-THEN-README-AGAIN.Pdf

Windows 10 Pro, version 21H1, 64-bit OS Build 19043.1348,
Yoga 2 Pro (i7-4500U, 8GB), 13.3" high resolution QHD+ screen (3,200×1,800)
Intel HD graphics family (driver version 20.19.15.4642, driver date: 28/03/2017)
Windows OS Display settings for "Scale and layout" are: 250% (Recommended)
Chem3D Beta v21.0.999.2240