Posted by Javier González on October 08, 2008 at 17:08:34:
In Reply to: error in frequency calculation using CASSCF posted by Joonghan Kim on October 02, 2008 at 13:52:22:
You can't increase iteration number in MCKINLEY. you should add the keyword NOMCLR and a new MCLR section with an increased iteration number (the default is 50?).