[GAMESS] tri-sec-butylphosphine (tri-sec-ブチルホスフィン)

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 tri-sec-butylphosphine (tri-sec-ブチルホスフィン) 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
P 15.0 -1.3848590045 2.1632375379 0.1593658742
C 6.0 -1.7660386307 1.0482850658 1.5983431312
C 6.0 -0.8461440108 -0.1598882144 1.7620191296
H 1.0 -2.7775322882 0.6640512950 1.4293594818
C 6.0 -1.8304185912 1.9016102462 2.8885502885
C 6.0 -2.2329822790 1.3828167707 -1.2936919474
C 6.0 0.4403689428 1.9974559822 -0.1791119338
H 1.0 0.7066745626 0.9367193282 -0.2313022809
C 6.0 1.2545925267 2.6570382437 0.9580767837
C 6.0 0.7947183454 2.6369806741 -1.5292969130
C 6.0 -1.8088556825 -0.0547700791 -1.5881898692
H 1.0 -1.9517997523 1.9846877920 -2.1664539209
C 6.0 -3.7742343212 1.4441653086 -1.1991895980
H 1.0 0.9914455905 3.7190069960 1.0536498039
C 6.0 2.7650690465 2.5416946872 0.7892578231
H 1.0 1.0066728953 2.1925774455 1.9164025794
H 1.0 0.2486100910 2.1776567767 -2.3583056432
H 1.0 1.8562084514 2.5073473809 -1.7629371102
H 1.0 0.5770860195 3.7114155185 -1.5372905989
C 6.0 -4.3519679768 2.8551568856 -1.2071002855
H 1.0 -4.1387314828 0.9131591509 -0.3122523128
H 1.0 -4.1990625534 0.9161437107 -2.0632344739
H 1.0 -2.2202000856 -0.3798231631 -2.5511857788
H 1.0 -2.1830326509 -0.7520018915 -0.8318959801
H 1.0 -0.7230286644 -0.1659783218 -1.6555788117
H 1.0 -0.7008576583 -0.7105810694 0.8299825363
H 1.0 -1.2705686545 -0.8711693724 2.4789327297
H 1.0 0.1423977916 0.1218954856 2.1351125460
H 1.0 -0.8434678213 2.3029448029 3.1418208191
C 6.0 -2.3676358667 1.1457609562 4.0973284188
H 1.0 -2.4833581364 2.7703854242 2.7259084166
H 1.0 3.0634796815 1.5054260542 0.6011970507
H 1.0 3.2692611433 2.8790335807 1.7009489734
H 1.0 3.1273191963 3.1666662850 -0.0315731073
H 1.0 -4.0917168860 3.4072494135 -0.2997012202
H 1.0 -5.4447530776 2.8086394446 -1.2598168753
H 1.0 -3.9971960208 3.4208416263 -2.0744744924
H 1.0 -1.6905148501 0.3426247444 4.4032960842
H 1.0 -3.3506510475 0.7147236285 3.8871257991
H 1.0 -2.4718529948 1.8282676036 4.9474181932
$END
to here -----

Results of geometrical optimization...
HOMO (-5.50 eV):



LUMO (+1.58 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/