kyoroski: [GAMESS] cyclopropanone (シクロプロパノン)

2010/09/30

[GAMESS] cyclopropanone (シクロプロパノン)

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 cyclopropanone (シクロプロパノン) 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 -5.8665561912 0.2703807075 0.3975972809
C 6.0 -5.9865524528 1.6729938496 0.4438626162
C 6.0 -4.6288155271 1.2978986775 0.4571318202
H 1.0 -6.1244464752 -0.1873257083 -0.5452879314
H 1.0 -6.0949945574 -0.3020730029 1.2857601566
H 1.0 -4.0760941278 1.3739862467 1.3832002034
H 1.0 -4.0785898217 1.5111634853 -0.4465628732
O 8.0 -6.7402471883 2.5653120084 0.7332216465
$END

to here -----

Results of geometrical optimization...
HOMO-2 (-10.04 eV):