kyoroski: [GAMESS] 1-azacyclopent-1-ene (1-アザシクロペント-1-エン)

2010/12/19

[GAMESS] 1-azacyclopent-1-ene (1-アザシクロペント-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-azacyclopent-1-ene (1-アザシクロペント-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 -0.8405670594 2.5921153679 -2.2159590087
C 6.0 -2.2687762234 2.8206872472 -2.5186676382
C 6.0 -0.7416697563 1.3218642553 -1.9878416250
C 6.0 -1.9857468665 0.5070300452 -2.0991909044
C 6.0 -2.8334747275 1.4634377846 -2.9004426560
H 1.0 -2.3770845309 3.5377594746 -3.3378426450
H 1.0 -2.7663315551 3.2275736292 -1.6311750551
H 1.0 -2.6854576776 1.2866253554 -3.9727829976
H 1.0 -3.9027366743 1.3721664793 -2.6885520016
H 1.0 -2.3801907474 0.3141567201 -1.0982696573
H 1.0 -1.7978985587 -0.4356318536 -2.6171255736
H 1.0 0.2028668286 0.8469011252 -1.6863658408
$END
to here -----

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