[GAMESS] sec-butylamine (sec-ブチルアミン)

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 sec-butylamine (sec-ブチルアミン) 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 -5.9969465862 4.1506298678 -0.0651287937
N 7.0 -4.6141422362 3.6726662991 0.0093265863
H 1.0 -5.9908515230 5.2409245437 0.0519803376
C 6.0 -6.8002176124 3.5223005086 1.0839948697
C 6.0 -6.5608056092 3.8072223418 -1.4420716868
H 1.0 -4.2021624250 3.9495393120 0.8984265121
H 1.0 -4.0559767898 4.1213917497 -0.7174032390
H 1.0 -6.8018658538 2.4284657965 0.9948374116
C 6.0 -8.2398510073 4.0130864890 1.1548225272
H 1.0 -6.3138612934 3.7594902232 2.0391028562
H 1.0 -8.8199002761 3.6819438718 0.2885368541
H 1.0 -8.2811416490 5.1056534525 1.2047700238
H 1.0 -8.7280619883 3.6142899065 2.0499842463
H 1.0 -5.9265444990 4.2125430685 -2.2389566687
H 1.0 -7.5581819746 4.2365073344 -1.5789580913
H 1.0 -6.6339334428 2.7236246786 -1.5876403222
$END
to here -----

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



LUMO (+2.23 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/