[GAMESS] isopropylamine (イソプロピルアミン)

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 isopropylamine (イソプロピルアミン) 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 -6.0901575731 4.1758933943 -0.0183529121
N 7.0 -4.7233202664 3.6600067599 0.0220592716
H 1.0 -6.0587677111 5.2663240902 0.0882238615
C 6.0 -6.8917197976 3.5889036195 1.1389226845
C 6.0 -6.7285837422 3.8284126805 -1.3590623207
H 1.0 -4.2782961672 3.9333169401 0.8965921117
H 1.0 -4.1738198539 4.0838735061 -0.7251383028
H 1.0 -6.9432171458 2.4957540928 1.0800572281
H 1.0 -7.9171892723 3.9739727367 1.1325158560
H 1.0 -6.4436785889 3.8548360325 2.1027445125
H 1.0 -6.1627926730 4.2656473022 -2.1893053173
H 1.0 -7.7506009770 4.2187733486 -1.4125556995
H 1.0 -6.7744793376 2.7445495905 -1.5149312935
$END
to here -----

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



LUMO (+2.15 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/