VBSCF iterations don't begin using Gamess with XMVB

[Oscar Ac]

Hi,

I would like to know which process(es) happen in order to start the VBSCF iterations. I ask this because I run a calculation where the version of XMVB using GAMESS is needed (the SCF cycles of the 'preint' routine do not achieve convergence when the fragments involved in the active VB orbitals are far away from each other (say, 10 angstroms), only this can occur when converging with GAMESS) and it simply stops at this step.

The curious thing about my calculation is that it runs well in the stand alone version of the program using exactly the same input (when the fragments are at the bond equilibrium distance). I do not know if the problem is related to the version of the XMVB program coupled with Gamess. When I try to run it with GAMESS, the output of GAMESS ends well and the *xmo file is generated, and the integrals and INFO files are produced but it simply stops as the XMO file I adjoin shows.

I would be very grateful if you could give me some hints to fix this problem.

Best regards,

Oscar Aguilar Cuevas