kyoroski: [GAMESS] 1-oxo-1-phosphacyclohex-2-ene (1-オキソ-1-ホスファシクロヘキス-2-エン)

2011/02/19

[GAMESS] 1-oxo-1-phosphacyclohex-2-ene (1-オキソ-1-ホスファシクロヘキス-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-phosphacyclohex-2-ene (1-オキソ-1-ホスファシクロヘキス-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 -4.5231603055 -0.4334983687 -0.9540581639
P 15.0 -5.3913293551 2.1870514146 -0.8407390888
C 6.0 -4.2327334589 0.8585143827 -0.7323078262
H 1.0 -3.2201102682 1.1256913036 -0.4484397594
O 8.0 -5.4169597046 3.2110574124 0.2696898053
C 6.0 -6.9530950956 1.2416697198 -0.7594726867
H 1.0 -5.2485496026 2.6832006488 -2.1536646547
C 6.0 -5.8748961771 -0.9771135487 -1.3205632756
H 1.0 -3.7300114098 -1.1713030577 -0.8345655783
C 6.0 -6.9233855638 0.0641150082 -1.7219919660
H 1.0 -6.6987103560 0.4316296372 -2.7314470639
H 1.0 -7.9091529141 -0.4114146610 -1.7619932248
H 1.0 -5.7563113606 -1.6869472157 -2.1474029306
H 1.0 -6.2494905895 -1.5525322402 -0.4643599218
H 1.0 -7.1185944247 0.9010095557 0.2689549966
H 1.0 -7.7678843172 1.9228444781 -1.0243294032
$END
to here -----

Results of geometrical optimization...
HOMO-2 (-7.51 eV):