kyoroski: [GAMESS] cyclohexane (シクロヘキサン)

2011/02/05

[GAMESS] cyclohexane (シクロヘキサン)

GAMESS calculation results - kyoroski
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 cyclohexane (シクロヘキサン) 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 -9.7984567647 4.5000416652 1.3799219711
C 6.0 -7.5471563365 4.6132034830 2.5185952332
C 6.0 -9.3327921667 3.2864785460 0.5799094291
C 6.0 -7.0814812077 3.3997427364 1.7184232947
C 6.0 -7.8187590722 3.2868431327 0.3867779464
H 1.0 -7.5342425225 4.1266242908 -0.2593805265
H 1.0 -7.5122155723 2.3695120207 -0.1281230784
H 1.0 -7.2503135599 2.4890670811 2.3065264778
H 1.0 -6.0028388179 3.4682844329 1.5383560481
H 1.0 -9.8293797400 3.2756598442 -0.3967538714
H 1.0 -9.6331704323 2.3692494938 1.1016060914
C 6.0 -9.0612153139 4.6130359082 2.7115816478
H 1.0 -9.3458794975 3.7733816931 3.3578367243
H 1.0 -9.3676862856 5.5304740135 3.2263397530
H 1.0 -9.6295620558 5.4106450762 0.7917234573
H 1.0 -10.8771077016 4.4315650376 1.5599578783
H 1.0 -7.0506813062 4.6237906470 3.4953215883
H 1.0 -7.2466016128 5.5304895085 1.9971060974
$END
to here -----

Results of geometrical optimization...
two HOMOs (-7.86 eV):