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

2010/12/20

[GAMESS] 1-azacyclooct-1-ene (1-アザシクロオクト-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-azacyclooct-1-ene (1-アザシクロオクト-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 -0.9846755947 2.8311943469 -2.0841964220
C 6.0 -2.3835965361 2.9627589327 -1.7292924181
C 6.0 -0.3656442157 1.7056581292 -2.1335258933
C 6.0 -2.2923694490 -0.0678848588 -1.6972117026
C 6.0 -3.0532446916 1.4151002809 -3.7040073028
C 6.0 -3.3037818437 2.6991325639 -2.9155532593
H 1.0 -3.2086231793 3.5380150841 -3.6173578801
H 1.0 -4.3427983165 2.7132988093 -2.5638614188
H 1.0 -2.5429193531 4.0021386518 -1.4143755774
H 1.0 -2.6471186690 2.3858443964 -0.8429051894
C 6.0 -0.8283674652 0.2832074336 -1.9009053505
H 1.0 -0.2658808334 -0.0640763933 -1.0244851100
H 1.0 -0.4418845461 -0.3001366407 -2.7467968661
C 6.0 -3.1951414531 0.1166751104 -2.9163787020
H 1.0 -3.0055851333 -0.7127145354 -3.6102451459
H 1.0 -4.2380897332 0.0036081849 -2.5941897565
H 1.0 -2.7071516759 0.4405418305 -0.8249332086
H 1.0 -2.3402871242 -1.1320561773 -1.4266361279
H 1.0 -2.0720015863 1.4539958267 -4.1908832601
H 1.0 -3.7777720429 1.3845924650 -4.5285726769
H 1.0 0.7083001829 1.7799369339 -2.3865508803
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.07 eV)