kyoroski: [GAMESS] cyclooctane (シクロオクタン)

2011/02/03

[GAMESS] cyclooctane (シクロオクタン)

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 cyclooctane (シクロオクタン) 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 -0.7364490104 7.5484836505 10.3071203982
C 6.0 0.4932766591 8.3170295478 9.8154811945
C 6.0 1.6420565909 7.4261232722 9.3512598399
H 1.0 0.8706595773 8.8961278568 10.6691456137
H 1.0 0.2377719026 9.0548778319 9.0460103891
C 6.0 -1.9536429728 7.6680478052 9.3944006715
H 1.0 -1.0234731632 7.9880930378 11.2719396017
H 1.0 -0.5087911487 6.4966995610 10.5161913032
C 6.0 -2.0077158076 6.6660082360 8.2451072963
H 1.0 -2.0452042560 8.6905738976 9.0073586220
H 1.0 -2.8480048332 7.4991223422 10.0083120451
C 6.0 -0.8991725453 6.8054872425 7.2055951791
H 1.0 -2.9662657898 6.8190582959 7.7322102460
H 1.0 -2.0391789347 5.6424274073 8.6388572262
C 6.0 0.3897278487 6.0586828179 7.5600148789
H 1.0 -0.7136904783 7.8608089708 6.9738943074
H 1.0 -1.2817729970 6.3600113603 6.2773266215
C 6.0 1.5666783969 6.9696743581 7.8973492539
H 1.0 0.6819772221 5.4852591482 6.6699079463
H 1.0 0.2320905961 5.3173546625 8.3520847189
H 1.0 1.5843655731 7.8389355294 7.2281583810
H 1.0 2.4893938366 6.4125198121 7.6888268234
H 1.0 1.7473935855 6.5579245803 10.0137383473
H 1.0 2.5722485972 7.9992789233 9.4586978387
$END
to here -----

Results of geometrical optimization...
two HOMOs (-7.70 eV):