kyoroski: [GAMESS] cyclopropane (シクロプロパン)

2010/09/21

[GAMESS] cyclopropane (シクロプロパン)

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 cyclopropane (シクロプロパン) 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=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 2.1623098695 2.3540673861 0.0388349305
C 6.0 0.6797404874 2.1272372281 -0.0527748500
C 6.0 1.6208911864 0.9558993344 -0.0604032218
H 1.0 1.7606168536 0.4217402074 -0.9932320683
H 1.0 1.6616182941 0.3304300395 0.8233613260
H 1.0 0.1822823082 2.3861033495 -0.9804043893
H 1.0 0.0833660945 2.2946852888 0.8361880708
H 1.0 2.5695677082 2.6750780054 0.9910020830
H 1.0 2.6684315428 2.7663707796 -0.8255994138
$END
to here -----

Results of geometrical optimization...
two HOMOs (-7.73 eV):