kyoroski: [GAMESS] methyl formate (ギ酸メチル)

2011/06/20

[GAMESS] methyl formate (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 formate (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 -6.0902208712 3.5010102460 0.2133050568
O 8.0 -4.9773559345 4.2457796960 0.0022361062
C 6.0 -3.7645288571 3.4920146642 0.0310537326
H 1.0 -3.7327043392 2.7935209832 -0.8107999488
H 1.0 -3.6602534270 2.9591327411 0.9815234863
H 1.0 -2.9289289142 4.1908071565 -0.0654461243
O 8.0 -6.1359195074 2.2984023405 0.4148217035
H 1.0 -6.9730885721 4.1582089306 0.1742980883
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-8.33 eV):