kyoroski: [GAMESS] 1,2-dilithioethyne (1,2-ジリチオエチン)

2011/09/13

[GAMESS] 1,2-dilithioethyne (1,2-ジリチオエチン)

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 1,2-dilithioethyne (1,2-ジリチオエチン) 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 -2.4038588219 4.1963349309 -2.3139232522
C 6.0 -2.1209580232 4.0094852227 -1.1624978088
Li 3.0 -2.8563884240 4.4952219101 -4.1557385341
Li 3.0 -1.6684284269 3.7105982503 0.6793174757
$END
to here -----

Results of geometrical optimization...
two HOMOs (-4.24 eV):