QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jerry on July 17, 2011, 10:25

Title: How to calculate molecular orbitals using ATK
Post by: jerry on July 17, 2011, 10:25

Hello,
     I want to calculate molecular orbitals for a certain molecule, but i do not konw how to determin the quantum number used in the eigenstate function? Can anybody give me an example? For instance, the quantum numbers for HOMO and LUMO. Thanks! :)

Title: Re: How to calculate molecular orbitals using ATK
Post by: zh on July 18, 2011, 14:24

Once the number of electrons in the molecule, the index of HOMO and LUMO can determined according to the rule that one molecule level can be occupied by two electrons. One thing should be pointed out: the index of quantum number of eigenstates starts from zero, rather 1.

Title: Re: How to calculate molecular orbitals using ATK
Post by: jerry on July 19, 2011, 03:51

Thanks all the same， i have managed to handle this by searching the tutorial!