kyoroski: [GAMESS] cyclohexanone (シクロヘキサノン)

2010/10/13

[GAMESS] cyclohexanone (シクロヘキサノン)

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 cyclohexanone (シクロヘキサノン) 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 -1.5801041072 3.5140783376 0.2331322859
C 6.0 -1.6869725853 2.0132679482 -0.0239398509
C 6.0 -0.4747928200 1.2777764596 0.5413964319
C 6.0 -0.3038269337 4.0987921270 -0.3556581435
H 1.0 -2.4501946642 4.0257843903 -0.1921153329
H 1.0 -1.5986715076 3.6946866763 1.3159860734
C 6.0 0.8292715195 1.8081557606 -0.0375974098
C 6.0 0.9077401602 3.3129854332 0.0943375925
H 1.0 0.9121921322 1.5579789180 -1.1014013010
H 1.0 1.6780543960 1.3578333945 0.4864655160
H 1.0 -0.1928930549 5.1405487906 -0.0388710202
H 1.0 -0.3343911521 4.0753389576 -1.4508844514
O 8.0 1.9523452019 3.8750351161 0.4214276649
H 1.0 -1.7651762728 1.8259901535 -1.1026001299
H 1.0 -2.6010957858 1.6250208548 0.4378696792
H 1.0 -0.4626062013 1.3926285224 1.6332406354
H 1.0 -0.5613358949 0.2059551670 0.3328358385
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-8.73 eV):