[GAMESS] phosphacycloheptane (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 phosphacycloheptane (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
C 6.0 -1.7153980679 2.6295195428 0.7766232299
C 6.0 -3.0104605308 1.4810093480 -1.4020741262
P 15.0 -1.6541246230 2.6836877229 -1.0605033285
H 1.0 -2.4165825926 3.8614408255 -1.2439164911
C 6.0 -0.9876860917 0.1103251044 0.8285903017
C 6.0 -2.6490728919 0.0268409941 -1.1230481938
H 1.0 -3.2743221801 1.5783127596 -2.4612795548
H 1.0 -3.9053611311 1.7588127341 -0.8333055062
C 6.0 -2.3753752881 -0.3150752892 0.3478677486
H 1.0 -2.4276696223 -1.4081980757 0.4338318057
H 1.0 -3.1626916475 0.0807836511 1.0002199271
H 1.0 -1.7964449069 -0.2810453650 -1.7425147188
H 1.0 -3.4973985107 -0.5876938697 -1.4513900575
C 6.0 -0.8696587095 1.5266052349 1.4018643344
H 1.0 0.1890009901 1.8158871430 1.3636829646
H 1.0 -1.1211003581 1.4870511155 2.4703723506
H 1.0 -1.3566926554 3.5936276182 1.1559058507
H 1.0 -2.7539196090 2.5431329008 1.1150736671
H 1.0 -0.2590621666 -0.0169268075 0.0173208426
H 1.0 -0.6658720545 -0.5844635634 1.6154578054
$END
to here -----

Results of geometrical optimization...
HOMO (-6.11 eV):



LUMO (+1.41 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/