RUNFILE problem


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Posted by Igor on July 14, 2006 at 15:07:22:

Dear all,

we came over a problem with RUNFILE using the program ComQum in Molcas 6.4 sp1. In FixCoord2_MolcasIn the coordinates and charges of the external electric field should be read with subroutine "Get_PC_Coord_New" but instead it writes out the Mulliken charges of the QM-system. We would like to know how to write out the external field data from RUNFILE. Can someone provide help?

Thanks in advance!


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