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Analytic Gradients for Complete Active Space Pair-Density Functional Theory.

Andrew M Sand¹, Chad E Hoyer¹, Kamal Sharkas¹

¹Department of Chemistry, Chemical Theory Center, and the Minnesota Supercomputing Institute, The University of Minnesota , Minneapolis, Minnesota 55455, United States.

Journal of Chemical Theory and Computation

|December 7, 2017

Summary

This summary is machine-generated.

We developed analytical gradients for multiconfiguration pair-density functional theory (MC-PDFT) for efficient molecular structure calculations. This method provides accurate equilibrium geometries with reduced computational cost.

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Area of Science:

Quantum Chemistry
Computational Chemistry
Theoretical Chemistry

Background:

Analytic gradient routines are crucial for determining molecular properties in quantum mechanics.
Efficient computation of equilibrium and transition states is essential for chemical research.

Purpose of the Study:

To present analytical gradients for multiconfiguration pair-density functional theory (MC-PDFT).
To enable efficient determination of molecular properties using MC-PDFT with a specific reference wave function.

Main Methods:

Developed a variational Lagrangian for MC-PDFT calculations.
Implemented analytical gradient calculations for MC-PDFT.

Main Results:

MC-PDFT with the specified reference wave function successfully locates equilibrium geometries.
The geometries obtained are comparable to those from complete active space second-order perturbation theory.
MC-PDFT achieves these results with significantly lower computational cost.

Conclusions:

The developed analytical gradients for MC-PDFT offer an efficient approach for determining molecular structures.
MC-PDFT provides a computationally advantageous alternative for electronic structure calculations.