Re: CCL:G:[Q]: How to keep a particular state in G94?

["yu" <yu -x- at -x- infiniti.wavefun.com>]

 On Nov 15, 11:29am, <bcnlma -x- at -x- hkpucc.polyu.edu.hk> wrote:
 > Subject: CCL:G:[Q]: How to keep a particular state in G94?
 > Dear all,
 >
 >         I had a question that I hope someone on the list can help.  I am
 > doing some calculations on small transition metal compound using Gaussian
 > 94.  I carried out an SCF calculation which gives me a particular state but
 > I would like to calculate a DIFFERENT state.  After using
 > guess=(read,alter) to get to the state I like, the SCF brings it back to
 > the original state that I do not want.
 >
 >         My question is: is there anyway I can get Gaussian to keep the same
 > state from my guess=(read,alter) job?
 >
 > yours sincerely,
 > Ida N. L. Ma
 >
 >
 > Dr. Ida N. L. Ma
 > Assistant Professor,
 > GH623, Dept. of Applied Biology and Chemical Technology
 > Hong Kong Polytechnic University
 > Hung Hom, Hong Kong
 > Tel:    852-27665620
 > FAX:    852-23649932
 >
 >
 >
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 Dear Dr. Ma,
 The reason causing your problem isn't program you used, but a basic theoretical
 one. If the excited state you want to get has same symmetry with ground state,
 according to the Variational Principle (SCF bases on the principle), if you
 only do One-Determinant calculation, the energy you get is always the ground
 state's. To study your problem, you need to use MCSCF or sophisticated CI
 methods.
 Good luck!
 Jianguo Yu
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