kyoroski: [GAMESS] started from 1-phosphacycloprop-2-ene (1-ホスファシクロプロプ-2-エン)

2010/12/12

[GAMESS] started from 1-phosphacycloprop-2-ene (1-ホスファシクロプロプ-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-phosphacycloprop-2-ene (1-ホスファシクロプロプ-2-エン) was performed at the B3LYP/6-31G(d) level. However a different molecular structure was obtained.

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 -2.4748657981 1.4976925919 -1.0741937161
P 15.0 -2.1131018488 3.1066828372 -0.3762450440
C 6.0 -2.0253938704 1.4366654307 0.1429339296
H 1.0 -2.8095143497 0.8596723965 -1.8638981160
H 1.0 -1.8003101832 0.6869481198 0.8741654711
H 1.0 -2.5602560247 3.5485172983 -1.6448834854
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-4.60 eV):