RUNpcg Scripts

For detailed description see the Manuals below.                                                                                   visitor 

Script Panels

  Menu and Runscript     Panel for composing job     Advanced Option panel  Output e.g.: IR/Raman spectrum
  Click figures for size

Downloads

RUNpcg runs on a Windows machine and submits jobs to PC Gamess_Windows:
runpcg.zip: 03-09-2009 (1.8 MB)   runpcg_md5.txt(59 B). This is its Manual Manualp.

runpcglin runs on a Linux box and submits jobs to PC Gamess_Windows, both under Wine:
runpcglin.tar.gz: 06-15-2007 (3.0MB)   runpcglin_md5.txt(63 B). This is its Manual Manualplin

pcglin runs on a Linux box with Wine and submits jobs to PC Gamess_Linux (on Linux, similar to Gameix for Gamess-US):
pcglin.tar.gz: 10-21-2008 (2.5MB)   pcglin_md5.txt(60 B). And here is the Manual Manpcglin

The archives contain all necessary files except the binary PC GAMESS executable. The Manuals give detailed advice about getting this and how to install and use PC Gamess. They are included in the archives. 
 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

Version history for RUNpcg

Example from RUNpcg/PC Gamess_Windows

  Viagra® (Sildenafil): 1-[[3-(6,7-dihydro-1-methyl-
7-oxo-3-propyl-1Hpyrazolo[ 4,3-d]pyrimidin-5-yl)-
4-ethoxyphenyl]sulfonyl]-4-methylpiperazine (neutral
base: C22H30N6O4S)

Gamess computed an optimized structure in a
HF-SCF run with 6-31G* basis set (gas phase,
559 basis fcts, 15.2h, P4/3GHz, RMS 0.0000025):
     ONE ELECTRON ENERGY =  -9963.0007811145
     TWO ELECTRON ENERGY =   4370.2838287410
NUCLEAR REPULSION ENERGY =   3718.5709161330
                           -----------------
            TOTAL ENERGY =  -1874.1460362404 Eh
 
©2009 Ernst Schumacher, last update 09 March 2009