[molpro-user] Optimizing geometry with one of the bond lengths fixed

[S. V. K. Kumar]

I would like to optimize the geometry of SF6- with one of the bond length
fixed while giving relaxing all other bond lengths and angles. I have done
this using Gaussian using the following input file. How do I do it in
MOLPRO?

*******Gaussian Input file********
%chk=sf6-04.chk
%Mem=2GB
$Run Gauss
#P MP2/AUG-cc-pVTZ SCF=(QC,TIGHT,MaxCycle=128) test
Guess=Always OPT(ModRedundant,MaxCycle=100) GFINPUT IOP(6/7=3) pop=reg

SF6 with F stretched - Stretched to 2.2 

 0  1
 S
 F 1 B1
 F 1 B2 2 A1
 F 1 B3 2 A2 3 D1
 F 1 B4 3 A3 2 D2
 F 1 B5 2 A4 3 D3
 F 1 B6 2 A5 3 D4

 B2    1.72
 B3    1.72
 B4    1.60
 B5    1.72
 B6    1.72
 A1   92.75
 A2   92.75
 A3   87.25
 A4   92.75
 A5   92.75
 D1  -90.00
 D2 -180.00
 D3 -180.00
 D4   90.00
 B1    2.2

1 2 2.2 F

******End of Gaussian Input File******

I would like to do a similar calculation using MRCI of MOLPRO. I am willing
to accept a Cartesian input file instead of a Z-Matrix. 

If some one can help me with a MOLPRO input file, I would be thankful. 

S. V. K. Kumar

-----------------------------------------------
Prof. S. V. K. Kumar
PAM Laboratory
Tata Institute of Fundamental Research
Homi Bhabha Road, Colaba
Mumbai 400 005, India

Phone (Office): +91 - 22 - 2278 2400
      (Lab)   : +91 - 22 - 2278 2729
FAX           : +91 - 22 - 2280 4610 or 4611
E-Mail        : svkk at tifr.res.in
Webpage       : http://chatura.tifr.res.in/~svk
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