luceat Scripts

For detailed description see the Manual 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

luceat runs on a Windows machine and submits jobs to Firefly_Windows:
luceat.zip: 07-29-2010 (1.45 MB)   luceat_md5.txt(59 B). This is its Manual.


The archive contains all necessary files except the binary Firefly.exe executable. The Manual gives detailed advice about getting this and how to install and use Firefly. They are 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

Version history for luceat/RUNpcg

Example from Firefly/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