[molpro-user] Nonadiabatic coupling matrix elements between Slater determinants
hirohiko-kono at m.tohoku.ac.jp
Tue Jul 9 11:40:30 BST 2013
Dear Molpro developers and users,
Nonadiabatic coupling matrix elements (NACMEs) between MCSCF
wavefunctions can be computed numerically by the DDR procedure
or analytically by the CPMCSCF directive.
Is there any way to obtain those between CSFs or Slater determinants
which are used as a basis for MCSCF wavefunctions?
Hamiltonian matrix elements between CSFs or Slater determinants
can be printed as debugging output by the ci2 option. Is there a
similar print option for NACMEs?
Thanks in advance.
Department of Chemistry
Graduate School of Science
Sendai 980-8578 Japan
Tel & Fax +81-22-795-7720
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