specific state in a molecule
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Nagat Elkahwagy
Sep 19, 2017, 2:21:39 PM9/19/17
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Hi Lucas
I'm sorry for sending the same question but I have connected with gamess users. All devised me to use MCSCF to determine specific state of molecule. I know that QWalk is not prefer MCSCF. Some of them said that SCF methods (HF, DFT) can not give you all the states you want. Really, I do not know what I can do. I did many calculations on LaH molecule in singlet and triplet states using the C1 nonaxial group. However, I can not determine what state I calculated sigma or delta?
Are there any problem to use DFT as initial orbital?
Thank you very much
Regards
Nagat
I'm sorry for sending the same question but I have connected with gamess users. All devised me to use MCSCF to determine specific state of molecule. I know that QWalk is not prefer MCSCF. Some of them said that SCF methods (HF, DFT) can not give you all the states you want. Really, I do not know what I can do. I did many calculations on LaH molecule in singlet and triplet states using the C1 nonaxial group. However, I can not determine what state I calculated sigma or delta?
Are there any problem to use DFT as initial orbital?
Thank you very much
Regards
Nagat
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