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

2010/12/16

[GAMESS] 1-azacycloprop-1-ene (1-アザシクロプロプ-1-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-1-ene (1-アザシクロプロプ-1-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 -0.9118161039 2.6438606690 -2.6833154477
C 6.0 -1.8514294271 1.8271060497 -2.7083719493
C 6.0 -0.9090407432 1.5202366323 -1.7068819228
H 1.0 -1.0208542397 1.8601859028 -0.6863830494
H 1.0 -0.0936452883 0.8299534301 -1.8745478348
H 1.0 -2.7884749666 1.4223595125 -3.0886685236
$END
to here -----

Results of geometrical optimization...
HOMO (-8.14 eV):