[GAMESS] acetaldehyde (アセトアルデヒド)

http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of acetaldehyde (アセトアルデヒド) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -5.4518140129 0.2722030332 -0.0084472430
C 6.0 -4.0773983736 0.8551551135 0.0009476570
H 1.0 -6.2494912949 1.0230005019 0.0049849922
H 1.0 -5.5842843992 -0.3747149839 0.8655286470
H 1.0 -5.5852369911 -0.3451354469 -0.9034031241
O 8.0 -3.9742105968 2.1033705266 0.0066712380
H 1.0 -3.2242994107 0.1874237151 -0.0014918314
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-9.82 eV):



HOMO (-6.86 eV):



LUMO (-0.52 eV):



Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/