Abstract
By using well known methods, which decompose MO wavefunctions, a molecular waveftmction is obtained in the basis of non-orthogonal Slater determinants involving only AOs; the weights of these non-orthogonal determinants are then calculated by means of a method which avoids both the generation (and storage) of the whole determinantal basis set and the calculation of the numerous overlap integrals between non-orthogonal Slater determinants. The method is presented for both cases, when the basis set involves single Slater determinants or spin-eigenfunctions. A numerical application is given in the basis of single Slater determinants in order to illustrate the Hund rule in the 2A 1 electronic state of the BH 2 molecule.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
