Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Re^4: A Problem with 2D PES scan
sanya
sanya@photonics.ru
By the way, if you set both orig1 and orig2 to 0, the program sets both 1-2-3-4 and 2-3-4-5 torsions to 0, which causes SCF inconvergence due to very bad geometry (two chlorine atoms overlap). So, to successfully run you task, remove either orig1 or orig2 or both.
![[ Previous ]](/ceilidh-icons/ceil_prv.gif)
![[ Next ]](/ceilidh-icons/ceil_nxt.gif)
![[ Index ]](/ceilidh-icons/ceil_ind.gif)
Wed Dec 26 '12 6:04am
![[ Reply ]](/ceilidh-icons/ceil_rep.gif)
![[ Edit ]](/ceilidh-icons/ceil_edt.gif)
![[ Delete ]](/ceilidh-icons/ceil_del.gif)
This message read 843 times