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PLEASE HELPP MEEE I need help with coming up with a chemical problem for which computational...

PLEASE HELPP MEEE

I need help with coming up with a chemical problem for which computational chemistry

could contribute to a solution. AM1 method in Spartan is not available for

transition metals, actinides, lanthanides etc. A hypothesis that can be verified. any ideas would be very helpful.

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Answer #1

Austrian Model1 (AM1) in the spartan software will be used to quantum calculations of molecular electronic structures in computational chemistry. This method was mainly works based on NDDO (Neglect of Differential diatomic overlap) approximation.

This method will be mostly used for starting points of parameterization of forcefields in molecular modelling.because the complexity will increase in parameterization for higher orbitals like d,p etc..

Hence this method was limited to only s,p orbitals.

As we know all transition metals, actinides, lanthanides etc will contain d, f orbitals. due to complexity in parameterization AM1 method is not available for these metals.

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