期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 14, 期 26, 页码 9492-9499出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp40965h
关键词
-
资金
- Norwegian Research council through the CoE Centre for Theoretical and Computational Chemistry (CTCC) [179568/V30, 171185/V30]
- European Research Council under the European Union [267683]
- European Research Council (ERC) [267683] Funding Source: European Research Council (ERC)
Analytical integral evaluation is a central task of modern quantum chemistry. Here we present a general method for evaluating differentiated integrals over standard Gaussian and mixed Gaussian/plane-wave hybrid orbitals. The main idea is to have a representation of basis sets that is flexible enough to enable differentiated integrals to be reinterpreted as standard integrals over modified basis functions. As an illustration of the method, we report a very simple implementation of Hartree-Fock level geometrical derivatives in finite magnetic fields for gauge-origin independent atomic orbitals, within the London program. As a quantum-chemical application, we optimize the structure of helium clusters and some well-known covalently bound molecules (water, ammonia and benzene) subject to strong magnetic fields.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据