[molpro-user] BSSE error not reproducible

[Jeremy Merritt]

Dear molpro users.
I am trying to do calculations on OH -- Xe van der Waals complex, but 
get very large basis set superposition errors which are not reproducible 
in GAMESS.
Please note, the BSSE corrected binding energies come out to be the same 
in molpro and gamess, so something weird is going on. These are just RHF 
calculations.

Here are some parameters from my test calculations:
RHF O,H=aug-cc-pVDZ; Xe=aug-cc-pVDZ-PP
rOH = 0.97    geom: Xe-----O-H; rXe-O = 4 Ang

MOLPRO
E(OH) =  -75.41664567
E(Xe) = -328.2986691
E(Xe-OH) = -403.7205439
so De = -1147.7 cm-1

in dimer basis (using dummy)
E(OH) = -75.42158123
E(Xe) = -328.2991439
so De = 39.8 cm-1

in GAMESS
E(OH) = -75.41664567
E(Xe) = -328.298669
E(Xe-OH) = -403.7151442
so De = 37.4 cm-1

Gamess in dimer basis:
E(OH) = -75.41665074
E(Xe) = -328.298674
so De = 39.6 cm-1

I have run calculations using C2v symmetry and NOSYM and get the same 
energies in molpro.
I have attached the molpro ouput files.
I am wondering if this problem can effect post-HF calculations.
thanks,
Jeremy

-- 
Jeremy Merritt, PhD
Department of Chemistry
CB 212 Atwood Hall
Emory University
Atlanta, Ga 30322
Voice: 404-727-0029
Fax: 404-727-6586
Email: jeremy.merritt at emory.edu

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