kyoroski: [GAMESS] 1,3,5,7,9-decapentadiyne (1,3,5,7,9-デカペンタジイン)

2010/10/09

[GAMESS] 1,3,5,7,9-decapentadiyne (1,3,5,7,9-デカペンタジイン)

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 cycloheptanone (シクロヘプタノン) 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 3.1751020072 2.2498317829 -0.3169979229
C 6.0 1.9828221629 2.1139309894 -0.3185502570
C 6.0 0.4607345562 1.9385526762 -0.3229811487
C 6.0 -0.7311526809 1.7991263158 -0.3291554711
C 6.0 4.6968859441 2.4218594818 -0.3168848244
C 6.0 -2.2520564007 1.6189492276 -0.3399419414
C 6.0 5.8895116767 2.5559820052 -0.3177093074
H 1.0 6.9485966812 2.6747922042 -0.3188291470
C 6.0 -3.4435402836 1.4759563570 -0.3507439059
C 6.0 -4.9649160654 1.2918432744 -0.3664817017
C 6.0 -6.1559735321 1.1469452175 -0.3797639732
H 1.0 -7.2122839383 1.0181144984 -0.3919541489
$END
to here -----

Results of geometrical optimization...
two HOMOs (-5.69 eV):