Hi Molpro users: I'm trying to run a geometry optimization on a cluster of molecules but I'd like to freeze some atoms. I have them in Cartesian coordinates and I don't know if can put them "ACTIVE" without to define a Zmatrix or other internal coordinates. Is this possible in MOLPRO 2002.6?
Thanks in advance. Rodolfo Briones ------------------------------------------------------------------ Jumping through hoops to get E-mail on the road? You've got two choices: Join the circus, or use Molly Mail. Molly Mail -- http://www.mollymail.com ------------------------------------------------------------------ Having trouble sending email from different locations ? Need a single outgoing mail server that will work from anywhere ? Set it to smtp.com and never have to change it again ! http://www.smtp.com ------------------------------------------------------------------
