kyoroski: [GAMESS] 1-azacyclooct-2-ene (1-アザシクロオクト-2-エン)

2010/12/01

[GAMESS] 1-azacyclooct-2-ene (1-アザシクロオクト-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 xx 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 -1.0230287302 2.7943501644 -1.9327055863
C 6.0 -2.4392487191 3.0198752968 -1.7249676032
C 6.0 -0.3597279778 1.5972698437 -2.0091570186
H 1.0 -0.4980476636 3.5992694611 -2.2667512436
C 6.0 -2.2369290033 -0.0708510972 -1.6716545670
C 6.0 -3.0513993281 1.3967344411 -3.6865922126
C 6.0 -3.2833267731 2.7254303259 -2.9623963099
H 1.0 -3.1145800238 3.5279781719 -3.6923594386
H 1.0 -4.3413896476 2.7945380808 -2.6791007518
H 1.0 -2.5771064340 4.0765553672 -1.4635379872
H 1.0 -2.8023593902 2.4704751596 -0.8528683071
C 6.0 -0.8175035735 0.3425198656 -1.9169234112
C 6.0 -3.1915492199 0.1182851511 -2.8551823088
H 1.0 -3.0542736851 -0.7304163682 -3.5385566816
H 1.0 -4.2221128005 0.0401324978 -2.4862254464
H 1.0 -2.6259895223 0.4229726763 -0.7762769564
H 1.0 -2.2373036818 -1.1360272570 -1.4037585787
H 1.0 -2.0760370089 1.4121305620 -4.1877017282
H 1.0 -3.7830685688 1.3388981449 -4.5037238085
H 1.0 -0.1009322001 -0.4683423825 -2.0294076719
H 1.0 0.7033177134 1.7428328568 -2.2017967063
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.76 eV):