[molpro-user] FCI calculations for Be and B, charged and/or triplet

[Bastiaan J. Braams]

Dear Molpro users,

I'm trying to do FCI calculations for small systems: single atoms and
XH diatom molecules where X is at most oxygen.  Does anyone have
advice about these three sample cases, for which a molpro 2002.6
calculation fails at the FCI command: B+ triplet, Be+ doublet, and Be
triplet?  Here are the three input files.

***,SP ENERGY FOR B1+ triplet
memory,84,m
geomtyp=xyz
geometry
nosym
 1
    null
 B      0.00000000   0.00000000   0.00000000
end
basis=aug-cc-pvtz
rhf;wf,charge=1,sym=1,spin=2
fci
---

***,SP ENERGY FOR Be1+ doublet
memory,84,m
geomtyp=xyz
geometry
nosym
 1
    null
 Be     0.00000000   0.00000000   0.00000000
end
basis=cc-pvtz
rhf;wf,charge=1,sym=1,spin=1
fci
---

***,SP ENERGY FOR Be1 triplet
memory,84,m
geomtyp=xyz
geometry
nosym
 1
    null
 Be     0.00000000   0.00000000   0.00000000
end
basis=cc-pvtz
rhf;wf,charge=0,sym=1,spin=2
fci
---

Bas Braams
--
Bastiaan J. Braams
braams at mathcs.emory.edu
Emory University, Atlanta, GA