kyoroski: [GAMESS] 1-oxo-1-phosphacyclopent-2-ene (1-オキソ-1-ホスファシクロペント-2-エン)

2011/02/20

[GAMESS] 1-oxo-1-phosphacyclopent-2-ene (1-オキソ-1-ホスファシクロペント-2-エン)

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-phosphacyclopent-2-ene (1-オキソ-1-ホスファシクロペント-2-エン) 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 -4.5761379010 -0.2561617570 -1.0807868529
P 15.0 -5.5233301465 2.1172506261 -0.5180687590
C 6.0 -4.2080493770 0.9298554937 -0.5708548881
H 1.0 -3.2090642659 1.1446974156 -0.2159545496
O 8.0 -5.8777868696 2.7963512707 0.7818002614
C 6.0 -6.7626006675 0.7959125703 -0.8445955656
H 1.0 -5.3695606825 2.9112480555 -1.6740339465
C 6.0 -6.0105525715 -0.3563759409 -1.5142590107
H 1.0 -6.0631698355 -0.2717389314 -2.6049294377
H 1.0 -6.4481537669 -1.3165183604 -1.2246538056
H 1.0 -3.8915283845 -1.0879801980 -1.1945775853
H 1.0 -7.5822457411 1.1727128807 -1.4623642263
H 1.0 -7.1714331811 0.4684600451 0.1182260521
$END
to here -----

Results of geometrical optimization...
HOMO-2 (-7.62 eV):