luceat Scripts
Script Panels
| Menu and Runscript | Panel for composing job | Advanced Option panel | Output e.g.: IR/Raman spectrum |
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Downloadsluceat 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
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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
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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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Version history for luceat/RUNpcg
Example from Firefly/PC Gamess_Windows | ||
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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
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TOTAL ENERGY = -1874.1460362404 Eh
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