Dear MolPro-users, I want to calculate some metal clusters by using ab initio method. MolPro is one of the candidate of the methods. But I'm wondering if MolPro can do the following things:
(1) Can MolPro do fractional occupation? Due to the symmetry of my clusters, there could be degenerate orbital at HOMO, and only part of it is occupied by electrons. Some of the cluster methods tend to break the symmetry of the cluster, and give low-symmetry solution. I want to know if MolPro can distribute electrons evenly on the degenerate orbital but not break the symmetry. (2) Some times the default electroinic minimization scheme (DIIS) fails to converge. Is there some other minimization schemes such as QC, etc., in MolPro can be used instead? (3) For the calculation of metal clusters, it is possible that the program converges to an instable electronic structure. Do MolPro provide some utility to test the stability of the wave-functions? (4) Is it possible to do open-shell MP2 calculations now? I will be very grateful to your reply. Best regards, Qing Miao -- --------------------------------------------------- Dr. Qing Miao Hu Fritz-Haber-Institut der Max-Planck-Gesellschaft Faradayweg 4-6, D-14195 Berlin-Dahlem, Germany Tel: +49 30 8413 4815 Fax: +49 30 8413 4701 E-mail: [EMAIL PROTECTED] ---------------------------------------------------
