[molpro-user] Discrepancy in the two electron integrals with and without symetry

Peter Knowles KnowlesPJ at cardiff.ac.uk
Fri Apr 25 15:23:31 BST 2014

I cannot detect any problem here.  In particular, both of the FCIDUMP files produced yield -106.255333161 when presented to the program described at http://dx.doi.org/10.1016/0010-4655(89)90033-7 which you can get from https://bitbucket.org/pjknowles/fci . You should not expect that the orbitals appear in the same order in the two calculations - with symmetry, they are symmetry blocked.


On 20 Mar 2014, at 12:59, Elisa Rebolini <rebolini at lct.jussieu.fr> wrote:

> Dear Molpro developpers and users
> I have done a dump of the two-electron integrals using the fci; dump program, with and without symmetry and some of the integrals which are zero by symmetry are equal to about 1.d-3 without symmetry in the (occ,occ|occ,virt) block.
> Is it possible to have a better agreement between the two calculations or is it a deeper problem in the integral evaluation ?
> I join my two input files corresponding to the calculation of N2 in the sto-3g basis set.
> Best regards
> -- 
> Elisa Rebolini
> <n2_sto3g_hf_fcidump.inp><n2_sto3g_hf_fcidump_sym.inp>_______________________________________________
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Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone +44 29 208 79182 Email KnowlesPJ at Cardiff.ac.uk 
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html

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