Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 14, Issue 26, Pages 9492-9499Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp40965h
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Funding
- 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)
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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.
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