kyoroski: [GAMESS] lithium acetylide (リチウムアセチルド)

2011/09/20

[GAMESS] lithium acetylide (リチウムアセチルド)

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 lithium acetylide (リチウムアセチルド) 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 -4.9346011063 3.3573601322 0.0000000000
C 6.0 -3.7451720654 3.5185715343 0.0000000000
H 1.0 -5.9906638297 3.2142273689 0.0000000000
Li 3.0 -1.8425675392 3.7764397504 -0.0000000000
$END
to here -----

Results of geometrical optimization...
two HOMOs (-5.58 eV):