kyoroski: [GAMESS] ethane (エタン)

2010/09/15

[GAMESS] ethane (エタン)

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 ethane (エタン) 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=20 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -2.8329995298 1.2147485851 -0.0214875975
C 6.0 -1.3215579537 1.2078677353 0.0211475632
H 1.0 -3.2132546813 2.2398997403 -0.0273500696
H 1.0 -3.2443321118 0.6992394434 0.8517425837
H 1.0 -3.1940506180 0.7078994863 -0.9219148179
H 1.0 -0.9605067659 1.7147217695 0.9215719689
H 1.0 -0.9102253102 1.7233719697 -0.8520854816
H 1.0 -0.9413029631 0.1827165520 0.0270157134
$END

to here -----

Results of geometrical optimization...
two HOMOs (-9.14 eV)。