kyoroski: [GAMESS] 1-azacyclohept-2-ene (1-アザシクロヘプト-2-エン)

2010/11/29

[GAMESS] 1-azacyclohept-2-ene (1-アザシクロヘプト-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 1-azacyclohept-2-ene (1-アザシクロヘプト-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 -0.8890202541 2.8939155721 -2.2133145421
C 6.0 -2.2664841771 3.1697569528 -1.8314231185
C 6.0 -0.3031460704 1.6690442312 -1.9950365334
H 1.0 -0.2580283719 3.6681754427 -2.0117098796
C 6.0 -2.3641128109 0.2072732064 -2.1522200984
C 6.0 -3.0108042774 1.0988454356 -3.2144506868
C 6.0 -3.2673462466 2.5506535608 -2.8000036532
H 1.0 -3.3133759978 3.1594880904 -3.7120376695
H 1.0 -4.2634758708 2.6191131434 -2.3445778532
H 1.0 -3.9690000303 0.6564259949 -3.5152175633
H 1.0 -2.3862451352 1.0923916317 -4.1180563581
H 1.0 -2.4184506079 4.2554838434 -1.8147746545
H 1.0 -2.4509917354 2.8188623139 -0.8085037425
C 6.0 -0.9047054224 0.4770265012 -1.9122066845
H 1.0 -2.4465467319 -0.8295171456 -2.5031193643
H 1.0 -2.9134010261 0.2588784850 -1.2053678938
H 1.0 -0.2904294113 -0.3926198674 -1.6906717197
H 1.0 0.7764407590 1.7356141978 -1.8654832778
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.84 eV):