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

2010/12/17

[GAMESS] 1-azacyclohept-1-ene (1-アザシクロヘプト-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-azacyclohept-1-ene (1-アザシクロヘプト-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 -0.8757923650 2.9423280096 -2.1037252374
C 6.0 -2.2708059699 3.0383325748 -1.7022080307
C 6.0 -0.3168112330 1.7852060262 -2.1830284712
C 6.0 -2.4105428020 0.2244097703 -2.1737627320
C 6.0 -2.9760027482 1.1211191286 -3.2683358702
C 6.0 -3.2072288405 2.5616821018 -2.8062382880
H 1.0 -3.1344655803 3.2265334524 -3.6753189935
H 1.0 -4.2367069343 2.6510197238 -2.4364337256
H 1.0 -3.9316170392 0.7128067003 -3.6187200343
H 1.0 -2.3060340500 1.1120226486 -4.1375070676
H 1.0 -2.4895726256 4.0924339531 -1.4943089901
H 1.0 -2.4475626502 2.5149332243 -0.7555867165
C 6.0 -0.9167306712 0.4204538937 -1.9347818809
H 1.0 -0.6462842490 0.1088069414 -0.9199722926
H 1.0 -0.3768075946 -0.2566391821 -2.6104436143
H 1.0 -2.5744602101 -0.8242953247 -2.4520803660
H 1.0 -2.9675385564 0.3683137914 -1.2399332634
H 1.0 0.7598814099 1.7790516716 -2.4293254276
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.35 eV):