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Martin Krupička1, Kantharuban Sivalingam1, Lee Huntington1

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The automated generator environment for ORCA (ORCA-AGE) streamlines quantum chemistry by automatically implementing wavefunction-based methods. This toolchain generates efficient code, enabling complex calculations for larger molecules.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Wavefunction-based quantum chemical methods are crucial for accurate molecular simulations.
  • Implementing these methods, especially complex ones, is often time-consuming and prone to errors.
  • Existing computational chemistry packages require significant manual coding for new methods.

Purpose of the Study:

  • To introduce the automated generator environment for ORCA (ORCA-AGE).
  • To develop a toolchain for the automatic implementation of wavefunction-based quantum chemical methods.
  • To enable efficient and reliable generation of computer code for quantum chemistry calculations.

Main Methods:

  • Generation of "raw" equations from a second quantized Ansatz for the wavefunction.
  • Factorization and optimization of the generated equations.
  • Automatic generation of computer code for the ORCA package.

Main Results:

  • ORCA-AGE generates code for both single and multireference, and spin-dependent and independent approaches.
  • The generated code achieves speeds comparable to hand-optimized code (within 30% slower).
  • This enables routine application of ab initio methods to molecules with 500-1000 basis functions.

Conclusions:

  • ORCA-AGE significantly accelerates the implementation of complex quantum chemical methods.
  • The toolchain allows researchers to focus on the physical aspects rather than coding and debugging.
  • Improvements to ORCA-AGE automatically benefit all generated code, ensuring maintainability and efficiency.