kyoroski: [GAMESS] pyrazine (ピラジン)

2010/09/12

[GAMESS] pyrazine (ピラジン)

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 pyrazine (ピラジン) 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=50 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
N 7.0 -1.8115390257 2.4164912803 0.0038545392
C 6.0 -2.9290395539 1.6547201293 0.0017731618
C 6.0 -2.8842846273 0.2701015351 0.0013556386
N 7.0 -1.7195831999 -0.4176679812 0.0030004793
C 6.0 -0.6015120465 0.3443052912 0.0050828534
C 6.0 -0.6465974665 1.7286361122 0.0054997390
H 1.0 -3.8709687324 2.1911952609 0.0004359408
H 1.0 -3.7892186175 -0.3262568804 -0.0003225674
H 1.0 0.3400047282 -0.1922641081 0.0064193724
H 1.0 0.2583953714 2.3251537719 0.0071780968
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.48 eV)