kyoroski: [GAMESS] 1,3-butadiyne (1,3-ブタジイン)

2010/10/17

[GAMESS] 1,3-butadiyne (1,3-ブタジイン)

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 1,3-butadiyne (1,3-ブタジイン) 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 3.0724287386 2.1710083988 -0.2862223727
C 6.0 1.8771473005 2.0653413499 -0.2914918881
C 6.0 0.3504008636 1.9303703238 -0.2982262850
C 6.0 -0.8448803469 1.8247010099 -0.3035020299
H 1.0 4.1324894141 2.2647207272 -0.2815509909
H 1.0 -1.9049406718 1.7309851958 -0.3081829988
$END
to here -----

Results of geometrical optimization...
two HOMOs (-6.94 eV):