XMVB 2.0: A new version of Xiamen valence bond program
Zhenhua Chen, Fuming Ying, Xun Chen, Jinshuai Song, Peifeng Su, Lingchun Song, Yirong Mo, Qianer Zhang and Wei Wu
Article first published online: 20 DEC 2014 | DOI: 10.1002/qua.24855
A new version of Xiamen Valence Bond program, XMVB 2.0, is described in this article. In XMVB 2.0, several newly developed algorithms for orbital optimization in Valence Bond (VB) SCF framework are released. Newly implemented ab initio VB methods, such as VBSCF(CAS), icVBPT2, VBPCM, VBECP, and DFVB are also presented. Finally, test calculations of several planar arenes with up to 18 active electrons are performed with XMVB 2.0.