[GAMESS] azacycloheptane (アザシクロヘプタン)

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 xx 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 -0.8293114492 2.8925991389 -2.3621774472
C 6.0 -2.1973264866 3.1722404529 -1.9305762964
C 6.0 -0.2811876371 1.7128633251 -1.6889807075
H 1.0 -0.2477206276 3.6910162772 -2.1021976686
C 6.0 -2.3325808631 0.2091439825 -2.1363648197
C 6.0 -3.0605373332 1.0527688827 -3.1778967120
C 6.0 -3.2602063042 2.5223238502 -2.8115189232
H 1.0 -3.3602270004 3.0946923857 -3.7430671573
H 1.0 -4.2244621406 2.6249729100 -2.2968323635
H 1.0 -4.0498075910 0.6146642901 -3.3616985209
H 1.0 -2.5281130981 0.9895540735 -4.1357502341
H 1.0 -2.3535685126 4.2572233627 -1.9801062581
H 1.0 -2.3530860153 2.9082159778 -0.8767279985
C 6.0 -0.8149807160 0.3777136975 -2.2026990879
H 1.0 -0.3542948345 -0.4197972872 -1.6061791660
H 1.0 -0.4730844559 0.2203422022 -3.2341773086
H 1.0 -0.4205266523 1.7854859277 -0.6025755049
H 1.0 0.8035619301 1.7155881956 -1.8493845187
H 1.0 -2.5558926012 -0.8449772005 -2.3428730008
H 1.0 -2.7080697008 0.4150854131 -1.1270983537
$END
to here -----

Results of geometrical optimization...
HOMO (-5.77 eV):



LUMO (+2.12 eV):



Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/