Implementation of HSE second order derivatives
The implementation of analytic second order derivatives for the Heyd-Scuseria-Ernzerhof (HSE) Density Functional Theory method in the Gaussian code allows the calculation of experimentally important properties such as static polarizabilities and excitation energies. This newly developed functional h...
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| Format: | Others |
| Language: | English |
| Published: |
2011
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| Online Access: | http://hdl.handle.net/1911/61841 |