kyoroski: [GAMESS] formaldehyde (ホルムアルデヒド)

2010/10/27

[GAMESS] formaldehyde (ホルムアルデヒド)

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 formaldehyde (ホルムアルデヒド) 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=50 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
O 8.0 -8.6424201877 8.5275540644 0.0000000000
C 6.0 -8.3684046840 7.3339696379 0.0000000000
H 1.0 -7.3302644249 6.9687537269 -0.0000000000
H 1.0 -9.1470446616 6.5528884953 -0.0000000000
$END
to here -----

Results of geometrical optimization...
HOMO (-10.78 eV):