kyoroski: [GAMESS] acetone (アセトン)

2010/10/02

[GAMESS] acetone (アセトン)

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 acetone (アセトン) 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 -5.5978473980 0.3390842108 -0.0918529774
C 6.0 -4.2505310071 0.9365526731 0.1342651528
H 1.0 -6.4146485702 1.0363843286 0.1284744670
H 1.0 -5.7350373531 -0.5340957226 0.5555900925
H 1.0 -5.7026185736 0.0074083839 -1.1308373823
O 8.0 -4.1236284457 2.1789592174 0.0244085183
C 6.0 -3.0237167158 0.0914167474 0.0865347211
H 1.0 -3.1450870503 -0.7846510355 0.7330426298
H 1.0 -2.1274633814 0.6233224191 0.4281107462
H 1.0 -2.8409393672 -0.2655502925 -0.9331725057
$END
to here -----

Results of geometrical optimization...
HOMO (-9.33 eV):