Posted by Y.F.Wang on November 24, 2008 at 15:33:22:

In Reply to: Re: NO result was gave when I did geometry optimization posted by Valera on November 22, 2008 at 18:17:31:

: Please, submit a bug report and don't forget to include input file.

Thanks for your attention.The input files :

*The geometrical optimizations of CH2Br-Br

*

>>> Set Output File <<<

>>> Set MAXIter 100 <<<

>>> Do while <<<

&SEWARD &END

Title

The geometrical optimization of the single states of CH2Br-Br

Symmetry

Z

Basis set

C.ANO-RCC...3s2p1d.

C 1.13726634 1.95047918 0.00000000 Angstrom

End of basis

Basis set

H.ANO-RCC...2s1p.

H 1.57836373 2.25323005 0.92664718 Angstrom

End of basis

Basis set

Br.ANO-RCC...5s4p2d1f.

Br1 -0.43749258 0.86963027 0.00000000 Angstrom

Br2 0.15234042 -1.33275413 0.00000000 Angstrom

End of basis

End of input

>>> If ( Iter = 1 ) <<<

&SCF &END

Title

scf calculation

Occupied

28 11

End of input

! cp $Project.ScfOrb $Project.InpOrb

&RASSCF &END

Title

RASSCF calculation

LumOrb

Spin

1

Symmetry

1

NactEl

12 0 0

Inactive

24 9

Ras2

7 3

CiRoot

1 2

2

LEVShft

2.0

Iterations

200, 200

Thrs

1.0e-04, 1.0e-03, 1.0e-03

End of input

! cp $Project.JobIph $Project.JobOld

>>> EndIf <<<

&RASSCF &END

Title

RASSCF calculation

Spin

1

Symmetry

1

Nactel

12 0 0

Inactive

24 9

Ras2

7 3

CiRoot

1 2

2

Iterations

200, 200

Thrs

1.0e-04, 1.0e-03, 1.0e-03

End of input

&CASPT2 &END

Title

CASPT2 calculation

MAXIterations

40

IPEAshift

0.25

End of input

&ALASKA &END

End of input

&SLAPAF &END

Iterations

100

End of input

>>> EndDo <<<