Dear Molpro Users, When calculating the non-adiabatic coupling matrix elements (NACME) for H+ + CO system in Molpro, the computed values is inconsistent with the sign of NACME reported recently. It is different only in the sign of the NACME but the magnitude are the same with the reported values for the system. The recently reported NACME is computed using their own code.
Could anyone provide more details with respect to sign of NACME? Thanks in advance. Sincerely, Dhilip Kumar ---------------------------------------------------------- T J DHILIP KUMAR RESEARCH SCHOLAR C/O DR.SANJAY KUMAR LAB: 117 THEORY LAB DEPARTMENT OF CHEMISTRY INDIAN INSTITUTE OF TECHNOLOGY-MADRAS ADYAR, CHENNAI 600 036 INDIA EMAIL: [EMAIL PROTECTED] ----------------------------------------------------------
