[GAMESS] dimethylamine (ジメチルアミン)

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 dimethylamine (ジメチルアミン) 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 -6.3139431362 4.0328432638 -0.0949931514
N 7.0 -4.9602285129 3.4967701279 -0.1406264321
H 1.0 -6.3129454870 5.1277240744 -0.1037055096
H 1.0 -6.8490414609 3.6818944568 0.7932820180
H 1.0 -6.8715291439 3.6896894269 -0.9720185700
C 6.0 -4.1892593040 3.9307786589 1.0166373520
H 1.0 -4.4998681204 3.8198434047 -0.9907740992
H 1.0 -3.1803874587 3.5101809348 0.9609454318
H 1.0 -4.6418935796 3.5781802590 1.9490119275
H 1.0 -4.0980382742 5.0213060933 1.0523698844
$END
to here -----

Results of geometrical optimization...
HOMO (-6.12 eV):



LUMO (+2.37 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/