kyoroski: [GAMESS] methyl isocyanate (イソシアン酸メチル)

2011/07/21

[GAMESS] methyl isocyanate (イソシアン酸メチル)

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 isocyanate (イソシアン酸メチル) 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=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 -7.0395146417 1.6369429359 0.1350124993
N 7.0 -6.1605166466 2.6314111298 0.7488965588
H 1.0 -8.0752526088 1.9863677813 0.1990794134
H 1.0 -6.9723328320 0.6892302435 0.6801272739
H 1.0 -6.8181356453 1.4471993958 -0.9232520424
C 6.0 -5.1540297678 2.8069615271 0.1722633095
O 8.0 -4.1516446467 2.9784277915 -0.4158085830
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.86 eV):