gam32 script |
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This lets you compose and run jobs with gamess.32/.64 on a 32- or 64-bit Windows platform. For a detailed description see the Manual. |
Script Panels are similar to those for gameix |
DownloadsYou can download the last update of gam32 and concomitant files from the following archive:gam32.zip: 05-15-2011 (0.85MB) gam32_md5.txt (59 B) ready for the new Gamess 11 AUG 2011 (R1) It contains all necessary files except the binary gamess executable, currently gamess.11-32.exe or gamess.11-64.exe, and the mpiexec driver. Sarom Sok of Mark S.Gordon's group at Iowa State University has created the two gamess versions for native Windows platforms. They do not need the Cygwin layer (like WinGamess) and accordingly run 2 to 3 times faster (see e.g. SiCl4-G3MP2). You can download the precompiled gamess.32 or gamess.64 packages from the usual site after registering. Print rungms.bat to learn how the gamess runs are prepared and what files and environment variables are used. Notice, that these are complete Gamess execs with VB2000, Tinker, and NEO add-ons functional. Of course, Sok's gamess versions for Windows can be used without this script. Just run rungms inputfile 11-32 (or 11-64) > outputfile in a DOS terminal. You also need mpiexec.exe to kick-off these gamess.XX.exe. Download mpi_x86.msi or mpi_x64.msi from Microsoft and install. The Manual gives detailed advice how to install and use gam32. The (draft) manual is included in the archive. |
New Output for MO's: exam02.inp (3-B-1 CH2,opt)
**** ALPHA SET ****
MO # Irrep Occ Eh eV
7 B2 0 0.8111 22.0712
6 A1 0 0.6694 18.2153 Lumo
-----------------------------------------
5 B1 1 -0.3410 -9.2791 Homo
4 A1 1 -0.3931 -10.6968
3 B2 1 -0.5318 -14.4710
2 A1 1 -0.8699 -23.6712
1 A1 1 -10.6088 -288.6803
**** BETA SET ****
MO # Irrep Occ Eh eV
7 B2 0 0.9002 24.4957
6 A1 0 0.7460 20.2997
5 B1 0 0.4021 10.9417
4 A1 0 0.3288 8.9471 Lumo
-----------------------------------------
3 B2 1 -0.4912 -13.3662 Homo
2 A1 1 -0.6892 -18.7541
1 A1 1 -10.5559 -287.2408
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