kyoroski: [GAMESS] acetic acid (酢酸)

2011/07/01

[GAMESS] acetic acid (酢酸)

GAMESS calculation results - kyoroski
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 acetic acid (酢酸) 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 -6.1638209696 3.3255552029 0.2224250871
C 6.0 -4.9466848004 4.1485825899 -0.0428121389
O 8.0 -6.1921360291 2.1171714019 0.3833924532
O 8.0 -7.2924478899 4.0556820559 0.2795915631
H 1.0 -5.2130549642 5.2004184449 -0.1796251263
H 1.0 -4.4629358042 3.7942195584 -0.9566962868
H 1.0 -4.2644932861 4.0705895169 0.8074965965
H 1.0 -7.9944093063 3.3947963649 0.4584994822
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-8.57 eV):