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Re^2: SCF convergence

Masoud Nahali
masoudnahali@gmail.com

Dear Sanya


Many thanks for your good comment.
Sometimes, it is difficult to guess that the ground state is singlet or triplet. I will calculate the jobs with different spin multiplicities and compare the energies. Starting with the MOs of one of these jobs seems to be a good idea. Let me know how can I find the optimized MOs to use them as a primary guess to other jobs and read them from the input file ?

>Are you sure that your system (with Ni atoms) is singlet? Try higher multiplicities first, MULT=3 and 5. Next, you may start with the MOs obtained for a high-spin state to get the energies of low-spin states. Probably, you'll find that singlet is not the lowest state at all.


Best Wishes

Masoud
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Masoud Nahali, Sharif University of Technology

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