XMVB 3.0 is released!

[应富鸣]

Dear all,

We are pleased to announce that XMVB is now updated to Version 3.0. The user manual is also updated and is now available on our website http://www.xmvb.org

Following algorithms/techniques are implemented to make XMVB more powerful:

Integrals, especially ERIs, can be computed directly in XMVB calculations 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 implemented in XMVB 3.0, which accelerates VBSCF calculations with larger active space.
State average VBSCF (SA-VBSCF) computations can be done now with XMVB by a simple keyword.

For more information, please refer to the attached release announcement.