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Molecular Dipole Moments within the Incremental Scheme Using the Domain-Specific Basis-Set Approach.

Benjamin Fiedler¹, Sonia Coriani^2,3, Joachim Friedrich¹

¹Institute for Chemistry, Technische Universität Chemnitz , Straße der Nationen 62, D-09111 Chemnitz, Germany.

Journal of Chemical Theory and Computation

|June 15, 2016

Summary

This summary is machine-generated.

This study introduces an automated method for calculating molecular dipole moments using coupled cluster with singles and doubles (CCSD) and a domain-specific basis set. The approach achieves high accuracy with reduced computational cost, enabling larger basis sets for improved results.

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Spatial Separation of Molecular Conformers and Clusters

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Published on: January 9, 2014

Area of Science:

Computational Chemistry
Quantum Chemistry
Molecular Modeling

Background:

Calculating accurate molecular dipole moments is crucial for understanding molecular properties and interactions.
Standard coupled cluster with singles and doubles (CCSD) methods can be computationally expensive, limiting the size of basis sets that can be used.
Domain-specific basis sets offer a way to reduce computational cost, but their impact on accuracy needs careful evaluation.

Purpose of the Study:

To implement and evaluate a fully automated incremental scheme for calculating unrelaxed dipole moments using CCSD with domain-specific basis sets.
To assess the accuracy of local approximations within the incremental scheme at different orders of perturbation theory.
To demonstrate the computational efficiency and parallelizability of the proposed method.

Main Methods:

Implementation of a fully automated incremental scheme for CCSD dipole moment calculations.
Statistical analysis of accuracy by varying truncation parameters for a test set of 20 molecules.
Application of second-order (MP2) and coupled cluster with singles and doubles (CC2) error correction schemes.

Main Results:

Local approximations introduce small errors at second order and negligible errors at third order.
A third-order incremental CCSD expansion with CC2 correction achieved a mean error of 0.00 mau for total dipole moments.
The MP2 and CC2 error corrections were found to specifically address domain-specific basis set errors.

Conclusions:

The developed incremental scheme provides fully automated, highly accurate dipole moment computations at reduced cost.
The method is fully parallelized, allowing for efficient calculation of increments.
This approach enables the use of larger basis sets compared to standard CCSD on the same hardware, leading to improved overall accuracy.