kyoroski: [GAMESS] 1-azacyclohex-1-ene (1-アザシヘキス-1-エン)

2010/12/18

[GAMESS] 1-azacyclohex-1-ene (1-アザシヘキス-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-azacyclohex-1-ene (1-アザシヘキス-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 -1.0635696567 2.5990146095 -2.1100503651
C 6.0 -2.4693724157 2.7951754717 -2.4668360959
C 6.0 -0.7125676523 1.3803064561 -1.8645892865
C 6.0 -1.6331781340 0.1912749600 -1.8919792809
C 6.0 -2.8237004507 0.3474584100 -2.8284442657
H 1.0 -1.9725918744 0.0190369000 -0.8638306864
H 1.0 -1.0433580421 -0.6867499115 -2.1777333192
C 6.0 -2.9231138395 1.7320615382 -3.4528631121
H 1.0 -2.5724669043 3.7824773918 -2.9299550146
H 1.0 -3.0896574667 2.7954984606 -1.5626333365
H 1.0 -2.2929136240 1.7720082535 -4.3502035828
H 1.0 -3.9527744469 1.9223150881 -3.7751023937
H 1.0 -3.7421478853 0.1323193868 -2.2681426968
H 1.0 -2.7782160010 -0.4071215825 -3.6230869400
H 1.0 0.3274108408 1.1899040888 -1.5537568240
$END
to here -----

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