kyoroski: [GAMESS] methyl chloroformate (クロロギ酸メチル)

2011/06/24

[GAMESS] methyl chloroformate (クロロギ酸メチル)

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 chloroformate (クロロギ酸メチル) 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 -5.9332598134 3.3477229451 0.1554090097
O 8.0 -4.8141191772 4.1328074529 0.0941916777
C 6.0 -3.5846384952 3.4065238581 0.0838347621
H 1.0 -3.5379071835 2.7392715848 -0.7820187317
H 1.0 -3.4639753618 2.8457750579 1.0155489473
H 1.0 -2.7663659952 4.1284327757 0.0067288358
O 8.0 -5.8758021205 2.1227087882 0.1976013096
Cl 17.0 -7.4088768468 4.2693242878 0.1666315025
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-8.87 eV):