[GAMESS] diethylamine (ジエチルアミン)

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 diethylamine (ジエチルアミン) 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 -6.2893294501 4.1095697533 -0.1160447334
N 7.0 -4.9752130799 3.4665522806 -0.0745576654
H 1.0 -6.1893790031 5.2012042806 -0.1131718190
C 6.0 -7.2142487981 3.6599794353 1.0061381268
H 1.0 -6.7597560840 3.8410322289 -1.0691337347
C 6.0 -4.1667625666 3.8979483914 1.0653955826
H 1.0 -4.4767089942 3.6871663986 -0.9367020304
H 1.0 -7.2831675556 2.5678878876 1.0492072231
H 1.0 -8.2226266051 4.0527399322 0.8392016890
H 1.0 -6.8761278757 4.0244674043 1.9809369546
C 6.0 -2.7828532710 3.2703433124 0.9780194281
H 1.0 -4.6272480656 3.5869524241 2.0085072511
H 1.0 -4.0640094053 4.9890223536 1.0754857044
H 1.0 -2.8434485899 2.1766591755 0.9821082764
H 1.0 -2.1753939558 3.5771083052 1.8356183417
H 1.0 -2.2611127186 3.5822837279 0.0669753916
$END
to here -----

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



LUMO (+2.48 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/