[molpro-user] Query Regarding MATROP in MOLPRO
Sachin D Yeole
syeole at purdue.edu
Fri Oct 16 01:53:40 BST 2015
Dear MOLPRO Team,
I am using matrop command in MOLPRO for
saving and diagonalizing one electron hamiltonian
and density matrix.
My query is the eigen values for density matrix contain few negative numbers
is it normal? I expect all of them to be positive.
and the eigenvalues for hamiltonian and density matrix are different when I try
jacobi method outside the molpro. (or any suggestion for using other better method)
What is the format for printing the matrix elements in a file by "write" command
(I assumed as ((MIJ, loop over rows) loop over columns)
I would appreciate if someone could provide the answers of these queries.
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