[GAMESS] phosphacyclooctane (ホスファシクロオクタン)

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 phosphacyclooctane (ホスファシクロオクタン) 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
C 6.0 -1.8726628616 2.8642159406 0.8636380391
C 6.0 -3.0729814110 1.4662523345 -1.2974778823
P 15.0 -1.7423068032 2.6879948242 -0.9630799815
H 1.0 -2.4977640330 3.8377616866 -1.2942946890
C 6.0 -1.1870251326 -0.3761888589 0.8256432341
C 6.0 -2.6215372909 0.0117773072 -1.2847599175
H 1.0 -3.4343722694 1.6898378547 -2.3087231316
H 1.0 -3.9293527298 1.6168318773 -0.6311319392
C 6.0 -2.5143803346 -0.6207576429 0.1037554599
H 1.0 -2.5983857922 -1.7060863518 -0.0451346330
H 1.0 -3.3736337897 -0.3412420759 0.7249056676
H 1.0 -1.6883939856 -0.1260779887 -1.8456021457
H 1.0 -3.3851604803 -0.5587505352 -1.8309396280
C 6.0 -0.8484962266 2.0517114412 1.6457884264
H 1.0 -1.6739941438 3.9237824196 1.0671752578
H 1.0 -2.8897856457 2.6729752837 1.2216387162
C 6.0 -1.2665823984 0.6202299947 1.9826360253
H 1.0 -0.5705989037 0.2692348087 2.7566370425
H 1.0 -2.2583266664 0.6098780137 2.4508764981
H 1.0 -0.7010601455 2.5644096524 2.6061926095
H 1.0 0.1323489464 2.0542679212 1.1533118092
H 1.0 -0.3811590742 -0.1189163054 0.1284765039
H 1.0 -0.8936211909 -1.3382763913 1.2682767026
$END
to here -----

Results of geometrical optimization...
HOMO (-6.10 eV):



LUMO (+1.28 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/