Posted by Lukas F. Pasteka on March 02, 2010 at 12:53:08:
In Reply to: Re: MCLR divergence problem with McKinley and Alaska module posted by Roland Lindh on February 17, 2010 at 08:47:41:
Hello,
thank you, that helped me. And can you please help me with my second question regarding frequency analysis of excited state via McKinley module, how should this be done? I cannot figure it out by myself.
I'm also trying to optimize the geometry of the state specified via CISelect keyword in RASSCF, but it I can't get it work properly and I was not able to find any documentation on the CISelect keyword, so I'm a bit confused about how it works. Does it reorder the roots after the RASSCF converges? And how does it compute the overlap? Because in all of my computations, these overlap indices did not correlate with the CI coefficients at all. Can you, please, give me a hint on this too?
Thank you in advance
Best regards,
Lukas
: Hi,
: call explicitly the MCLR module before Alaska and you can control the MCLR input.
: Take care,
: -roland