kyoroski: [GAMESS] methyl acetate (酢酸メチル)

2011/07/07

[GAMESS] methyl acetate (酢酸メチル)

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 methyl acetate (酢酸メチル) 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 -5.9650857723 3.4197948167 0.2042749489
O 8.0 -4.8518582227 4.1798214064 0.0181443037
C 6.0 -3.6323827568 3.4375999982 0.0376787170
H 1.0 -3.6089494961 2.7198461873 -0.7884356394
H 1.0 -3.5062978838 2.9282346534 0.9984473105
H 1.0 -2.8053724264 4.1412367027 -0.0912488359
O 8.0 -5.9749405430 2.2087505791 0.3782704133
C 6.0 -7.1998581567 4.2681934724 0.1690453212
H 1.0 -6.9485015434 5.3179697939 -0.0091958040
H 1.0 -7.7155283078 4.1949078669 1.1297564449
H 1.0 -7.8483939677 3.9270599756 -0.6417496451
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-8.05 eV):