[GAMESS] propylamine (プロピルアミン)

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 propylamine (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 -6.0267173694 4.1247127977 -0.1515828154
N 7.0 -4.6530571757 3.6358580340 -0.1461330040
H 1.0 -6.0234377772 5.2178695418 -0.0789866787
C 6.0 -6.8087732492 3.5200301495 1.0117273675
H 1.0 -6.4977744502 3.8551081889 -1.1029047736
H 1.0 -4.1955149732 3.9067215598 0.7232301569
H 1.0 -4.1309226579 4.0871352470 -0.8963207044
H 1.0 -6.8045009677 2.4256296044 0.9394653646
C 6.0 -8.2483810261 4.0104718262 1.0256024060
H 1.0 -6.3330108940 3.7834682983 1.9642124478
H 1.0 -8.7652172773 3.7366018169 0.1002747397
H 1.0 -8.2907661886 5.0989505717 1.1341697209
H 1.0 -8.7927668514 3.5640929116 1.8636611272
$END
to here -----

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



LUMO (+2.39 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/