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Release Note of XMVB v3.1

We are pleased to announce that XMVB@XACS version 3.1 is available now. Two major improvements are implemented in the update: 1. Hybrid MPI/OpenMP parallelization 2. Symmetry control during SCF

第二届厦门原子计算套件(XACS)研讨会(第一轮通知)

第二届厦门原子计算套件(XACS)研讨会将于2023年5月12日至15日在厦门大学举办。欢迎从事相关研究的科研人员和师生踊跃参加。

Top Cited Article 2021-2022: XEDA in J. Comput. Chem.

XEDA is a fast and multipurpose energy decomposition analysis (EDA) program

The 2nd SMLQC seminar

The 2nd SMLQC seminar (smlqc.mlatom.com) will be given by Max Pinheiro Jr on Feb. 16, 2023.

Professor Pavlo O. Dral joins the Editorial Board of Artificial Intelligence Chemistry

MLatom founder and XACS co-founder Professor Pavlo O. Dral joins the Editorial Board of Artificial Intelligence Chemistry

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