[molpro-user] Convergence threshold for MECI??

S4C6Ar Chung s4c6ar at gmail.com
Tue Jul 22 06:00:36 BST 2008

Dear Molpro staff and users,

  What is convergence threshold for MECI? My MECI calculations ran many
times, but not complete, even though energy difference between the 2 states
is very small (<0.3 kcal/mol). "Gradient inside Branching Plane" and "Final
Gradient for Step" need to meet the convergence threshold??  I am sincerely
grateful to any comment or suggestion

Best Wishes,

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