[GAMESS] 1-oxo-1-phosphacycloheptane (1-オキソ-1-ホスファシクロヘプタン)

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-phosphacycloheptane (1-オキソ-1-ホスファシクロヘプタン) 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 -4.2372454572 2.0359452402 0.6313770186
C 6.0 -5.9261577171 1.4552138471 0.9975908317
C 6.0 -3.7650402646 1.1315431363 -0.8672773941
O 8.0 -4.3139709997 3.5032336998 0.2783802390
C 6.0 -3.5488223007 -0.3613246595 -0.6782618165
H 1.0 -2.8282413765 1.5716994896 -1.2294742734
H 1.0 -4.4989373176 1.3168986010 -1.6572183009
C 6.0 -6.5751234813 0.5430197554 -0.0305999546
H 1.0 -6.5463883365 2.3516622823 1.1139673257
H 1.0 -5.9079339004 0.9689847742 1.9795321915
C 6.0 -6.0126953101 -0.8806820442 -0.0731548899
H 1.0 -6.5107577494 0.9988898396 -1.0238856175
H 1.0 -7.6485202292 0.4727955270 0.1866027697
C 6.0 -4.5319438721 -1.0570941822 0.2578427810
H 1.0 -4.3071642771 -2.1315929237 0.2405326744
H 1.0 -4.3419018940 -0.7415352700 1.2904518926
H 1.0 -6.2250736968 -1.3157396111 -1.0572638955
H 1.0 -6.5789080548 -1.4850140904 0.6482709264
H 1.0 -2.5419692151 -0.5154062104 -0.2696575441
H 1.0 -3.5581924291 -0.8503637379 -1.6594899726
H 1.0 -3.3759432173 1.6689588299 1.6868965045
$END
to here -----

Results of geometrical optimization...
HOMO (-6.72 eV):



LUMO (+1.44 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/