kyoroski: [GAMESS] 1-oxo-1-phosphacyclohept-2-ene (1-オキソ-1-ホスファシクロヘプト-2-エン)

2011/03/01

[GAMESS] 1-oxo-1-phosphacyclohept-2-ene (1-オキソ-1-ホスファシクロヘプト-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-phosphacyclohept-2-ene (1-オキソ-1-ホスファシクロヘプト-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 -4.6568315396 -0.4677104129 -0.7499226040
P 15.0 -5.3647685061 2.1873092427 -1.3000555931
C 6.0 -4.3429288887 0.8364490962 -0.8047942647
H 1.0 -3.3506724947 1.1273673659 -0.4700774700
O 8.0 -5.0153589228 3.5509790798 -0.7477087884
C 6.0 -6.9477287372 1.6898521838 -0.5514969152
H 1.0 -5.4752677556 2.0997996108 -2.7036383339
C 6.0 -5.9353694815 -1.1568624915 -1.1373784067
H 1.0 -3.8885735747 -1.1420379555 -0.3672780795
C 6.0 -6.8961041372 -0.4037858360 -2.0563218040
H 1.0 -5.6445757150 -2.0761054323 -1.6631859386
H 1.0 -6.4567897749 -1.4768305038 -0.2277256179
C 6.0 -7.7302447221 0.6837390689 -1.3812631807
H 1.0 -8.4988706425 0.2244632739 -0.7487136389
H 1.0 -8.2672678621 1.2248367297 -2.1708974731
H 1.0 -6.3468102283 0.0173334766 -2.9066815416
H 1.0 -7.5956958659 -1.1304550590 -2.4900511006
H 1.0 -6.7641430175 1.3019802284 0.4572486034
H 1.0 -7.5608010060 2.5899825281 -0.4281063524
$END
to here -----

Results of geometrical optimization...
HOMO-2 (-7.37 eV):