kyoroski: [GAMESS] cyclopentanone (シクロペンタノン)

2010/10/06

[GAMESS] cyclopentanone (シクロペンタノン)

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 cyclopentanone (シクロペンタノン) 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 0.5746043063 1.5183058422 -0.2359754028
C 6.0 1.5082841347 2.7047996067 -0.0324291783
C 6.0 0.8079022636 3.8638457042 -0.7284109959
H 1.0 2.5065885383 2.5174299223 -0.4380285545
H 1.0 1.6130125527 2.9212086589 1.0380921259
C 6.0 -0.6632713972 3.6877404530 -0.3740203517
H 1.0 0.9449836039 3.7844504980 -1.8141004266
H 1.0 1.1946499028 4.8359997472 -0.4096909769
C 6.0 -0.7740872959 2.1895273199 -0.2592573378
H 1.0 -1.3196822987 4.0774300084 -1.1545956845
H 1.0 -0.8978898782 4.1372732640 0.5950880127
H 1.0 0.6473562069 0.7979489433 0.5812509524
H 1.0 0.7478351027 1.0339192769 -1.2011962530
O 8.0 -1.8377067146 1.5868768673 -0.1925930863
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-9.03 eV):