kyoroski: [GAMESS] 1-oxo-1-phosphacyclobut-2-ene (1-オキソ-1-ホスファシクロブト-2-エン)

2011/02/22

[GAMESS] 1-oxo-1-phosphacyclobut-2-ene (1-オキソ-1-ホスファシクロブト-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-phosphacyclobut-2-ene (1-オキソ-1-ホスファシクロブト-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 -5.0097292985 0.0361923216 -0.9338761325
P 15.0 -5.6235707944 2.2580532384 -0.5635672794
C 6.0 -4.2669182618 1.1003721739 -0.5379166810
H 1.0 -3.2122073797 1.2171929009 -0.3140031784
O 8.0 -5.8742766851 2.3859540382 0.9146718522
C 6.0 -6.4063738848 0.7087502911 -1.0404675843
H 1.0 -6.8447441944 0.7149315046 -2.0438373452
H 1.0 -7.1638544611 0.3297571429 -0.3458168634
H 1.0 -4.7235961102 -1.0034080280 -1.1111776661
H 1.0 -5.3446076249 3.3106809147 -1.4609429208
$END
to here -----

Results of geometrical optimization...
HOMO-2 (-7.92 eV):