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Automatic Generation of Auxiliary Basis Sets.

Georgi L Stoychev1, Alexander A Auer1, Frank Neese1

  • 1Max Planck Institute for Chemical Energy Conversion , Mülheim an der Ruhr 45470, Germany.

Journal of Chemical Theory and Computation
|December 23, 2016
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Summary
This summary is machine-generated.

A new method automatically generates auxiliary basis sets (ABSs) for quantum chemistry calculations. This universal approach provides accurate results for Coulomb, exchange, and correlation fitting, even without optimized sets.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Theoretical chemistry

Background:

  • Resolution of the identity (RI) approximation requires auxiliary basis sets (ABSs).
  • Optimized ABSs are not always available for all systems.
  • A universal and accurate method for generating ABSs is needed.

Purpose of the Study:

  • To develop an automated procedure for generating auxiliary basis sets (ABSs).
  • To provide a universal solution for RI approximation when optimized ABSs are unavailable.
  • To ensure accuracy in Coulomb, exchange, and correlation energy fitting.

Main Methods:

  • Developed an automated generation scheme named AutoAux.
  • AutoAux spans the product space of orbital basis sets (OBSs) using even-tempered expansions.
  • Evaluated performance with various OBSs (def2-SVP, def2-TZVP, def2-QZVPP, cc-pwCVnZ) for elements H to Rn.

Main Results:

  • Generated ABSs are larger than optimized ones due to universality and simplicity requirements.
  • AutoAux-generated ABSs yield MP2 total energy errors comparable to predefined ABSs (10^-5 to 10^-4 Eh/atom).
  • The method demonstrates broad applicability across different basis sets and elements.

Conclusions:

  • The AutoAux procedure offers a robust and accurate method for generating universal auxiliary basis sets.
  • This approach enhances the applicability of the RI approximation in computational chemistry.
  • It provides a reliable alternative when pre-optimized ABSs are not readily available.