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

2011/02/02

[GAMESS] 1-phosphacyclobut-2-ene (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-phosphacyclobut-2-ene (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 -1.8659209543 2.6067607059 0.6831685322
C 6.0 -2.2737965972 1.3417792071 -1.0885311972
P 15.0 -2.0341154865 3.1192744954 -1.0648770565
H 1.0 -3.4033479602 3.4758213915 -1.0950801573
C 6.0 -2.1169297794 1.1632299228 0.2408179063
H 1.0 -2.4966359003 0.6380408317 -1.8904222908
H 1.0 -2.6252701227 3.0687993526 1.3184024482
H 1.0 -0.8684134347 2.8257203960 1.0732886472
H 1.0 -2.1635919455 0.2553314690 0.8437323795
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.27 eV):