[GAMESS] 1-oxo-1-phosphacyclobutane (1-オキソ-1-ホスファシクロブタン)

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 1-oxo-1-phosphacyclobutane (1-オキソ-1-ホスファシクロブタン) 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 -4.7471983777 2.3795938446 -0.2639517678
C 6.0 -5.5417558156 1.0692243576 0.6894970519
C 6.0 -3.5169257155 1.0636319041 -0.3740776698
O 8.0 -4.1845446989 3.2753722371 0.8025163258
H 1.0 -5.3828378681 2.7242993232 -1.4758926836
C 6.0 -4.7527466682 0.1244452663 -0.2626566376
H 1.0 -5.2582819601 -0.0387134400 -1.2242351682
H 1.0 -4.5345714667 -0.8621442742 0.1578922549
H 1.0 -2.8235462859 0.9896763190 0.4702585807
H 1.0 -2.9582640814 0.9827773562 -1.3087031647
H 1.0 -6.6286809557 0.9929148168 0.6192425951
H 1.0 -5.2403821081 0.9963514676 1.7397406409
$END
to here -----

Results of geometrical optimization...
HOMO (-7.10 eV):



LUMO (+1.31 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/