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 [EMAIL PROTECTED]
