kyoroski: [GAMESS] N-methylacetamide (N-メチルアセトアミド)

2011/08/04

[GAMESS] N-methylacetamide (N-メチルアセトアミド)

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 N-methylacetamide (N-メチルアセトアミド) 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=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -5.1254728207 2.4217046451 0.1557946528
O 8.0 -6.2219929446 1.9336611995 0.4184499665
N 7.0 -4.0538746133 1.6077094298 -0.0694139231
C 6.0 -4.9056535022 3.9083014874 0.0861095357
C 6.0 -2.7338730321 2.0084879117 -0.4902209958
H 1.0 -2.4096986793 2.8962682248 0.0571148632
H 1.0 -2.7604536651 2.2265125421 -1.5608192879
H 1.0 -2.0438784551 1.1835326044 -0.2981951766
H 1.0 -4.2486103015 4.2253945049 0.9001815542
H 1.0 -5.8653840166 4.4221133105 0.1915723797
H 1.0 -4.4732036063 4.1844020913 -0.8791517175
H 1.0 -4.2842835023 0.6209770244 -0.0552713567
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-6.61 eV):