kyoroski: [GAMESS] 1-azacyclohex-2-ene (1-アザシヘキス-2-エン)

2010/11/30

[GAMESS] 1-azacyclohex-2-ene (1-アザシヘキス-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-azacyclohex-2-ene (1-アザシヘキス-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 -1.0175158821 2.5264288290 -2.2617630398
C 6.0 -2.4002691449 2.8504299338 -2.5893716868
C 6.0 -0.6749942415 1.2481916972 -1.8958295479
H 1.0 -0.5015782894 3.2566626144 -1.7777914792
C 6.0 -1.4755958028 0.1965759950 -2.1010049840
C 6.0 -2.8139655257 0.3541141429 -2.7667605263
C 6.0 -2.9978430255 1.7251784271 -3.4337378096
H 1.0 -2.4328472355 3.7948897617 -3.1422995738
H 1.0 -2.9749068127 2.9830220377 -1.6652892221
H 1.0 -2.5021007078 1.7115592148 -4.4134779667
H 1.0 -4.0614817431 1.9122391642 -3.6186073436
H 1.0 -3.5958435412 0.2015862381 -2.0135556961
H 1.0 -2.9381517953 -0.4290842247 -3.5233878063
H 1.0 0.2960241599 1.1505419687 -1.4177168679
H 1.0 -1.1722594951 -0.7934439862 -1.7771130851
$END

to here -----

Results of geometrical optimization...
HOMO-1 (-7.81 eV):