[GAMESS] triethylamine (トリエチルアミン)

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 triethylamine (トリエチルアミン) 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
C 6.0 -6.4033866859 4.1522368408 0.0224084118
N 7.0 -5.0284316459 3.6122348514 -0.0340710973
H 1.0 -6.3911443938 5.2486846294 0.0623577921
C 6.0 -7.2409736948 3.6090839722 1.1784833932
H 1.0 -6.9467686519 3.8711682055 -0.8856808468
C 6.0 -4.2566463851 4.0078247861 1.1633435598
C 6.0 -4.3421095045 4.0417323387 -1.2708825386
H 1.0 -4.7945281936 3.6994585032 2.0655667598
H 1.0 -4.1448155454 5.0982438046 1.2131020214
C 6.0 -2.8820963384 3.3496975938 1.2673805051
C 6.0 -4.9830868591 3.5188001497 -2.5550758290
H 1.0 -3.3193362999 3.6518729427 -1.2783334377
H 1.0 -4.2690814043 5.1357498332 -1.3173484321
H 1.0 -6.9210886279 4.0120667768 2.1437484442
H 1.0 -7.1961994069 2.5158797852 1.2205759656
H 1.0 -8.2895244953 3.8951802285 1.0423484352
H 1.0 -2.9497690372 2.2662200319 1.1246512484
H 1.0 -2.4599579915 3.5295757888 2.2621044665
H 1.0 -2.1743890024 3.7573884444 0.5399521692
H 1.0 -5.1575069929 2.4391753942 -2.4994084488
H 1.0 -4.3165902807 3.7057067633 -3.4041189152
H 1.0 -5.9309577569 4.0178478719 -2.7751567099
$END
to here -----

Results of geometrical optimization...
HOMO (-5.47 eV):



LUMO (+2.59 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/