kyoroski: [GAMESS] formamide (ホルムアミド)

2011/07/19

[GAMESS] formamide (ホルムアミド)

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 xx 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 -5.1197863662 2.3339567692 0.0006253892
O 8.0 -6.2613851724 1.9019160185 0.0019166146
N 7.0 -4.0209449249 1.5360847802 -0.0074127549
H 1.0 -4.8736864132 3.4084732255 0.0058414493
H 1.0 -4.1594823571 0.5337281867 -0.0125743842
H 1.0 -3.0796465915 1.9031537051 -0.0084167887
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.32 eV):