howto:lrigpw
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howto:lrigpw [2017/05/14 13:31] – [Introduction] dgolze | howto:lrigpw [2017/05/14 13:32] – [How to use it] dgolze | ||
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Auxiliary basis sets are available for the MOLOPT basis sets. All auxiliary basis sets have been generated by simple geometric progression without any need for further optimization. These basis sets are available in different sizes: MEDIUM and LARGE. Using the large auxiliary basis sets, the accuracy is improved, but the computational overhead increases.\\ | Auxiliary basis sets are available for the MOLOPT basis sets. All auxiliary basis sets have been generated by simple geometric progression without any need for further optimization. These basis sets are available in different sizes: MEDIUM and LARGE. Using the large auxiliary basis sets, the accuracy is improved, but the computational overhead increases.\\ | ||
- | The LRI auxiliary basis sets are generally quite large leading to a potentially ill-conditioned overlap matrix, Equation (10) in [[doi> | + | The LRI auxiliary basis sets are generally quite large leading to a potentially ill-conditioned overlap matrix, Equation (10) in [[doi> |
- | The LRI integrals, Equations (31)-(34) in [[doi> | + | The LRI integrals, Equations (31)-(34) in [[doi> |
===== When to use it ===== | ===== When to use it ===== |
howto/lrigpw.txt · Last modified: 2024/01/03 13:17 by oschuett