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 <<<