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Multicomponent Coupled Cluster Singles and Doubles Theory within the Nuclear-Electronic Orbital Framework.
Fabijan Pavošević1, Tanner Culpitt1, Sharon Hammes-Schiffer1
1Department of Chemistry , Yale University , 225 Prospect Street , New Haven , Connecticut 06520 , United States.
Journal of Chemical Theory and Computation
|December 12, 2018
Summary
The nuclear-electronic orbital coupled cluster singles and doubles (NEO-CCSD) method accurately models proton densities and affinities by including quantum nuclear effects. This approach enhances high-level electronic structure calculations for molecular systems.
Area of Science:
- Quantum Chemistry
- Computational Chemistry
- Molecular Modeling
Background:
- The nuclear-electronic orbital (NEO) method treats nuclei and electrons quantum mechanically.
- Existing NEO methods like NEO-Hartree-Fock and NEO-configuration interaction singles and doubles (CISD) show limitations in proton density localization.
Purpose of the Study:
- To implement and apply multicomponent wave function based methods, specifically configuration interaction singles and doubles (CISD) and coupled cluster singles and doubles (CCSD), within the NEO framework.
- To evaluate the accuracy of the NEO-CCSD method for predicting proton densities and affinities, incorporating nuclear quantum effects.
Main Methods:
- Implementation of configuration interaction singles and doubles (CISD) and coupled cluster singles and doubles (CCSD) within the nuclear-electronic orbital (NEO) framework.
- Application of these methods to molecular systems to solve the time-independent Schrödinger equation.
- Comparison of results with experimental measurements and grid-based references.
Main Results:
- The NEO-CCSD method yields accurate proton densities, overcoming the over-localization seen in NEO-Hartree-Fock and NEO-CISD.
- NEO-CCSD accurately predicts proton affinities for 12 molecules, showing good agreement with experimental data.
- The method successfully incorporates nuclear quantum effects like proton delocalization and zero-point energy.
Conclusions:
- NEO-CCSD is a robust, parameter-free method for high-level electronic structure calculations.
- This method accurately accounts for nuclear quantum effects, improving molecular modeling.
- NEO-CCSD offers a promising avenue for future computational chemistry research involving quantum nuclei.
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