[molpro-user] RE: using LIBMOL file

[Peter Knowles]

Patrick,

If you have source code it is simple: name your file something.libmol and
then drop it into the lib/ directory and type make. For binaries from an
RPM, this is currently not possible, since you do not have the procedures to
rebuild the basis library index file. We will however consider making these
available if we can do it easily.

Peter

--
Prof. Peter J. Knowles
School of Chemistry, University of Birmingham, Birmingham B15 2TT, UK
email: P.J.Knowles at bham.ac.uk web: http://www.tc.bham.ac.uk/knowles
>From 1st April 2004:
School of Chemistry, Cardiff University, PO Box 912, Cardiff CF10 3TB, UK
Email KnowlesPJ at Cardiff.ac.uk  WWW http://www.cardiff.ac.uk/chemy

> -----Original Message-----
> From: owner-molpro-user at molpro.bham.ac.uk 
> [mailto:owner-molpro-user at molpro.bham.ac.uk] On Behalf Of 
> Patrick Jemmer
> Sent: 01 October 2003 09:41
> To: molpro-user at molpro.net
> Subject: using LIBMOL file
> 
> 
> Dear MOLPRO users!
> 
> I have a basis set in LIBMOL format (Shown below)
> 
> ------------------------------
> % Nicklass et al., J. Chem. Phys. 112, 5624 (2000).
> Br s AVTZSC      :    48    8 1.5 6.15 16.25 26.35 36.45 46.46 47.47 
> 48.48
> segmented contraction for cc-pVTZ (1s split)
>    0.10639000E+08  0.15934000E+07  0.36261000E+06  0.10270000E+06  
> 0.33501000E+05
>    0.12093000E+05  0.47159000E+04  0.19556000E+04  0.85261000E+03  
> 0.38767000E+03
>    0.18268000E+03  0.88245000E+02  0.39263000E+02  0.19234000E+02  
> 0.94057000E+01
>    0.47159000E+04  0.19556000E+04  0.85261000E+03  0.38767000E+03  
> 0.18268000E+03
>    0.88245000E+02  0.39263000E+02  0.19234000E+02  0.94057000E+01  
> 0.41601000E+01
>    0.19556000E+04  0.85261000E+03  0.38767000E+03  0.18268000E+03  
> 0.88245000E+02
>    0.39263000E+02  0.19234000E+02  0.94057000E+01  0.41601000E+01  
> 0.18995000E+01
>    0.85261000E+03  0.38767000E+03  0.18268000E+03  0.88245000E+02  
> 0.39263000E+02
>    0.19234000E+02  0.94057000E+01  0.41601000E+01  0.18995000E+01  
> 0.30114000E+00
>    0.60472000E+00  0.12515000E+00  0.45593000E-01
>    0.12583588E-02  0.97840861E-02  0.51448092E-01
>    0.21718819E+00  0.78820232E+00  0.11882082E-01  0.34407222E-01  
> 0.88362165E-01
>    0.19163649E+00  0.31730407E+00  0.32467931E+00  0.14692831E+00  
> 0.24349593E-01
>    0.14678270E-01  0.62664081E-02 -0.22336240E-03 -0.16006413E-02 
> -0.94915592E-02
>   -0.36815411E-01 -0.93955823E-01 -0.46493927E-01  0.34397503E+00  
> 0.56490492E+00
>    0.21156926E+00  0.12082841E-01 -0.53710648E-04 -0.20599776E-03 
> -0.83270236E-03
>   -0.24037375E-03  0.20355150E-02 -0.31637165E-01 -0.21091532E+00 
> -0.40882557E-01
>    0.63568827E+00  0.53673138E+00 -0.78820469E-05 -0.98406949E-04 
> -0.61205639E-03
>   -0.11164081E-02  0.12319786E-01  0.67792094E-01  0.17958237E-01 
> -0.27097877E+00
>   -0.57637674E+00  0.11621755E+01  0.10000000E+01  0.10000000E+01  
> 0.10000000E+01
> Br p AVTZSC      :    30    6 1.9 10.18 19.27 28.28 29.29 30.30
> segmented contraction for cc-pVTZ (1s split)
>    0.86765000E+04  0.20559000E+04  0.66623000E+03  0.25310000E+03  
> 0.10612000E+03
>    0.47242000E+02  0.21825000E+02  0.99684000E+01  0.45171000E+01  
> 0.20559000E+04
>    0.66623000E+03  0.25310000E+03  0.10612000E+03  0.47242000E+02  
> 0.21825000E+02
>    0.99684000E+01  0.45171000E+01  0.19982000E+01  0.66623000E+03  
> 0.25310000E+03
>    0.10612000E+03  0.47242000E+02  0.21825000E+02  0.99684000E+01  
> 0.45171000E+01
>    0.19982000E+01  0.28145000E+00  0.70988000E+00  0.10204000E+00  
> 0.35142000E-01
>    0.43653442E-03
>    0.37883812E-02  0.20515630E-01  0.79432667E-01  0.21827665E+00  
> 0.38868060E+00
>    0.36013642E+00  0.11133164E+00  0.18893660E-02 -0.88868320E-05 
> -0.11864945E-03
>   -0.13423475E-02 -0.76140242E-02 -0.25423730E-01 -0.11049048E-01  
> 0.21978707E+00
>    0.51618834E+00  0.36781600E+00 -0.47846853E-04 -0.45365684E-03 
> -0.30716874E-02
>   -0.92563231E-02 -0.59200311E-02  0.80770561E-01  0.16194856E+00  
> 0.10885333E+00
>    0.88374470E+00  0.10000000E+01  0.10000000E+01  0.10000000E+01
> Br d AVTZSC        :    10    4 1.7 8.8 9.9 10.10
> segmented contraction for cc-pVTZ (1s split)
>    0.40383000E+03  0.12117000E+03  0.46345000E+02  0.19721000E+02  
> 0.88624000E+01
>    0.39962000E+01  0.17636000E+01  0.70619000E+00  0.26390000E+00  
> 0.10470000E+00
>    0.15174626E-02  0.13053103E-01  0.59788518E-01  0.17563159E+00  
> 0.32816476E+00
>    0.39605074E+00  0.28199649E+00  0.10000000E+01  0.10000000E+01  
> 0.10000000E+01
> Br f  AVTZSC      : 2    0
> aug-cc-pVTZ
> 0.5515 0.258
> -----------------------------
> 
> 
> 
> 
> 
> I wish to use this for Spin-orbit Coupling alculation on HBr and HBr++
> 
> Some simple (??) question that I cannot figure out answers 
> for myself are:..........
> 
> 
> 
> 
> 1. How do I make this LIBMOL file available to MOLRPO so that 
> it can use the appropriate basis?
> 
> 2. What do I need to put in my MOLPRO input file to call this basis?
> 
> 3. What is  a sensible basis to use for H in conjunction with 
> this basis for Br?
> 
> 4. How do I input the basis for H in the MOLPRO input file?
> 
> 
> 
> 
> 
> 
> Many thanks,
> 
> 
> Patrick.
> 
> 
> ----------------------------------
> Dr  Patrick Jemmer
> Senior Lecturer in Mathematics
> Final Year Tutor
> Division of Mathematics & Statistics
> D110 Ellison Building
> School of Informatics
> Northumbria University
> NE1 8ST UK
> telephone: +44(0) 191-227-4714
> facsimile: +44(0) 191-227-3362
> 
> Patrick.Jemmer at northumbria.ac.uk
>