kyoroski: [GAMESS] cyclobutanone (シクロブタノン)

2010/10/01

[GAMESS] cyclobutanone (シクロブタノン)

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 cyclobutanone (シクロブタノン) 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 -1.4199810625 1.9515360282 -1.4877373551
C 6.0 -2.6772768926 1.7596365890 -0.6118934645
C 6.0 -2.1898280018 3.0387215971 -2.2493618888
H 1.0 -1.1509940373 1.0917453849 -2.1055645515
H 1.0 -0.5409984514 2.3278121154 -0.9580251904
C 6.0 -3.4448105171 2.8535661908 -1.3858797116
H 1.0 -2.5219088528 1.9888525915 0.4473643756
H 1.0 -3.1252410219 0.7626769020 -0.6882447834
H 1.0 -3.7060788187 3.7377326691 -0.7988686531
H 1.0 -4.3133298923 2.5004617152 -1.9465322490
O 8.0 -1.9124540712 3.7664103617 -3.1793171992
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-9.09 eV):