Posted by Evgeniy on February 04, 2009 at 15:56:55:
Dear Developers and Users of Molcas,
I faced a problem when performing geometry optimization: when the number of iterations reaches 28 the whole process of optimization crashes, with the module where it crashes being always different. I sow this already twice and once it crashed at the module of mumerical_gradi and the second time it crashed at the scf module. The strange thing is it always happens after the 28th iteration. I wonder whether it might be related to the loop ("while do" "end do"). I will very appreciate any hints to overcome this. Thanks!