using LIBMOL file

[Patrick Jemmer]

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