kyoroski: [GAMESS] 1-azacycloprop-2-ene (1-アザシクロプロプ-2-エン)

2010/12/24

[GAMESS] 1-azacycloprop-2-ene (1-アザシクロプロプ-2-エン)

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 1-azacycloprop-2-ene (1-アザシクロプロプ-2-エン) 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
N 7.0 -0.8340947564 2.6691252815 -2.6874304720
C 6.0 -1.6581187545 1.6153765079 -2.9129212065
C 6.0 -0.6675800033 1.4951138561 -2.0284019300
H 1.0 -1.2533086367 3.4003500485 -2.1170770409
H 1.0 -2.7011252307 1.5680499473 -2.6271801308
H 1.0 -0.8466141910 1.3439083403 -0.9716166518
$END
to here -----

Results of geometrical optimization...
HOMO (-8.63 eV):