[molpro-user] UHF calculation for Ru2 dimer
anirbanmandal2002 at yahoo.co.in
Tue Aug 30 19:31:42 BST 2011
Hi all. I am doing a UHF-SCF calculation using Molpro 2010 for a Ru2 dimer with spin multiplicity=7 and Ru-Ru distance = 2.28 angs. I am using a lanl2dz basis set and lanl2dz ecp for the calculation. The calculation is going just fine, but they are not matching at all with gaussian or gamess calculations. Molpro calculations are giving way more energy. I have been using a D2h point group for all the calculations (gaussian,gamess,molpro) and in Molpro I have tried all the wave functions corresponding to the 8 irreucible reps of the D2h point group. None of them matches the gaussian or gamess calculations. Could anyone please give me some idea what I am missing here. Thanks guys.
P.S. Here is the energy I got using Gaussian03 and Gamess : -186.167416 a.u. If anyone comes up with the same number in Molpro, please let me know. Thanks a lot guys.
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