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

2011/01/30

[GAMESS] 1-phosphacyclohept-2-ene (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-phosphacyclohept-2-ene (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 -1.8523744379 2.9715400140 0.8091074381
C 6.0 -2.7229884650 1.2996880054 -1.2607537446
P 15.0 -1.6732387044 2.7411374008 -1.0068746299
H 1.0 -2.5474734847 3.7476189915 -1.4818587800
C 6.0 -1.4750236770 -0.2008970656 0.3869796144
C 6.0 -2.5423483714 0.1408504682 -0.6132466107
C 6.0 -1.0198407455 2.0009896924 1.6408023477
H 1.0 -1.5127791470 3.9898587179 1.0319485839
H 1.0 -2.9068529557 2.9251799372 1.1042515340
C 6.0 -1.5671242916 0.5713226613 1.7033121437
H 1.0 -0.9778654784 0.0270870015 2.4524653031
H 1.0 -2.6007795948 0.5808958809 2.0715259570
H 1.0 -0.9939583112 2.3838913698 2.6694317629
H 1.0 0.0217550157 1.9846043640 1.2952862556
H 1.0 -3.5341393203 1.3624986623 -1.9828755790
H 1.0 -1.5791587823 -1.2695249212 0.6164659786
H 1.0 -0.4808188617 -0.0939647005 -0.0639101215
H 1.0 -3.2286891487 -0.6725890625 -0.8480032232
$END
to here -----

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