kyoroski: [GAMESS] pyridazine (ピリダジン)

2010/09/11

[GAMESS] pyridazine (ピリダジン)

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 pyridazine (ピリダジン) 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 -1.8043604554 2.3813256532 0.0038537307
N 7.0 -2.9085397785 1.6181321209 0.0017934468
C 6.0 -2.9413749898 0.2760015431 0.0012651689
C 6.0 -1.7419346358 -0.3354574306 0.0029933402
C 6.0 -0.5438476205 0.3410860129 0.0051752026
C 6.0 -0.6354892043 1.7139597620 0.0055125536
H 1.0 0.4069454184 -0.1723765733 0.0065349393
H 1.0 0.2544251017 2.3364446261 0.0071756563
H 1.0 -1.7745111627 -1.4207430903 0.0025563913
H 1.0 -3.8278817584 -0.2523232727 -0.0003590816
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.92 ev)