[molpro-user] FCI calculations for Be and B, charged and/or triplet
Bastiaan J. Braams
braams at mathcs.emory.edu
Mon Oct 3 18:19:49 BST 2005
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
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