XMVB is now updated to Version 3.0

Published Time:  2021-10-05 16:19:41


We are pleased to anounce that XMVB is now updated to Version 3.0. The XMVB manual is also updated and the PDF version has been uploaded to the website. 
Following algorithms/techniques are implemented in XMVB to make XMVB more powerful:
Integrals, exspecially ERIs, can be computed directly in XMVB calcualtions now, instead of reading ERIs from file prepared with a third program. This may accelerate the computations when large number of basis functions are involved.
Cholesky decomposition (CD) of ERIs is supported by XMVB 3.0 which may accelerate VB calculations a lot when there are many inactive orbitals involved. Now VBSCF calculations can be carried out for more than one thousand basis functions.
Tensor-based formalism for valence bond theory is omplemented in XMVB 3.0, which accelerates VBSCF calculations with larger active space.
State average VBSCF (SA-VBSCF) computations can be done nwo with XMVB by a simple keyword.

Please refer to our release note for more information.