[GAMESS] ethylamine (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 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
C 6.0 -6.1421518527 4.1496070905 -0.1377271194
N 7.0 -4.7773479955 3.6402043848 -0.1125431011
H 1.0 -6.1286694996 5.2425374468 -0.0724377250
C 6.0 -6.9443523308 3.5738549495 1.0159665337
H 1.0 -6.6129519754 3.8763747720 -1.0874906358
H 1.0 -4.3246692132 3.9127186235 0.7591535808
H 1.0 -4.2402663850 4.0746167056 -0.8614701227
H 1.0 -6.9850549845 2.4805821002 0.9637423919
H 1.0 -7.9716329325 3.9510698036 0.9864137281
H 1.0 -6.5098857027 3.8549779477 1.9812937683
$END
to here -----

Results of geometrical optimization...
HOMO (-6.15 eV):



LUMO (+2.34 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/