kyoroski: [GAMESS] acetylene (アセチレン)

2010/10/16

[GAMESS] acetylene (アセチレン)

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 acetylene (アセチレン) 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 2.2911901389 2.3889721933 -0.3644207239
C 6.0 1.0990873619 2.2643735485 -0.3004496816
H 1.0 3.3495954384 2.4995984167 -0.4212158162
H 1.0 0.0404454666 2.1537225990 -0.2436418904
$END
to here -----

Results of geometrical optimization...
HOMO (-5.55 eV):