Dear all, When I calculate a sysytem consist of C, Si and H, it appears the errors as follows:
" The leading minor of order 78 of B is not positive definite. The factorization of B could not be completed and no eigenvalues or eigenvector s were computed. Terminating due to failed diagonalisation Stopping Program " in the first scf step who can tell me what happened and how to resolve it? Thanks in advance
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