kyoroski: [GAMESS] methane (メタン)

2010/09/14

[GAMESS] methane (メタン)

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 methane (メタン) 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 -2.6221379071 1.2140535143 -0.0054098538
H 1.0 -1.5294665599 1.2147357879 0.0041993020
H 1.0 -2.9862359583 2.2442786099 0.0041993020
H 1.0 -2.9929803107 0.6893236501 0.8783559493
H 1.0 -2.9783329297 0.7100492148 -0.9047186052
$END
to here -----

Results of geometrical optimization...
three HOMOs (-10.50 eV)。