kyoroski: [GAMESS] propyne (プロピン)

2010/10/14

[GAMESS] propyne (プロピン)

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 propyne (プロピン) 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 2.0534625269 2.3626428123 -0.3497710572
C 6.0 0.8606586900 2.2391716815 -0.2892467324
C 6.0 3.5072129735 2.5131051774 -0.4225717756
H 1.0 -0.1980187616 2.1295867811 -0.2356431453
H 1.0 3.7880050086 3.5703001551 -0.4495015430
H 1.0 3.9028118547 2.0341454391 -1.3244883550
H 1.0 3.9900198195 2.0549220847 0.4445305220
$END
to here -----

Results of geometrical optimization...
two HOMOs (-6.97 eV):