Dear cgk,
Thank you very much for your kind answers. I was wondering whether you could help me again... I calculate the SAB of the two slater determinants. I have two sets of molecular orbitals, in both sets I have equivalent orbitals, just in different energy order and different electrons...
Dear cgk,
According to your answer in another forum I can calculate the SAB by computing a singular value decomposition (SVD) of the occupied orbital overlap Socc. However, I would be very glad to know if the SAB can also be calculated by
SAB=<U|V> = Det{<ui|vj>},
Thank you for your support
Hello,
If we let U and V be two single determinant wave functions built up of spin orbitlas ui and vj respectively, will the overlap between them be as follows:
<U|V> = Det{<ui|vi>}
Thank you
Hello,
I would like to implement SAB=<psiA|psiB>which is the overlap of two Kohn-Sham determinants (psiA and psiB are two matrices containing each the molecular orbitals coefficients). Can anybody help me with this calculation? For case of SAA and SBB it is required to get the value 1...
Hello,
I would like to implement SAB=<psiA|psiB>which is the overlap of two Kohn-Sham determinants (psiA and psiB are two matrices containing each the molecular orbitals coefficients). Can anybody help me with this calculation? For case of SAA and SBB it is required to get the value 1 (perfect...