kyoroski: [GAMESS] vinyl alcohol (ビニルアルコール)

2010/09/28

[GAMESS] vinyl alcohol (ビニルアルコール)

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 vinyl alcohol (ビニルアルコール) 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 -5.3911906003 0.2901003541 -0.0407178150
C 6.0 -4.1500645871 0.7767101476 -0.0698136729
O 8.0 -3.8390987620 2.0862886212 -0.2939014443
H 1.0 -4.6640314321 2.5847347796 -0.4245900439
H 1.0 -5.5589549221 -0.7660102727 0.1439931368
H 1.0 -6.2632218681 0.9150701778 -0.1967690237
H 1.0 -3.2605006861 0.1768049482 0.0825059654
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-9.85 eV):