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Related Experiment Video

Updated: Jun 10, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Potential energy surface studies via a single root multireference coupled cluster theory.

Uttam Sinha Mahapatra1, Sudip Chattopadhyay

  • 1Department of Physics, Taki Government College, Taki, North 24 Parganas 743429, India. uttam.mahapatra@linuxmail.org

The Journal of Chemical Physics
|August 24, 2010
PubMed
Summary
This summary is machine-generated.

A new single root multireference coupled cluster (sr-MRCC) method accurately computes potential energy surfaces, avoiding common issues like intruder states. This reliable method excels in studying degenerate electronic states, as demonstrated with BeH(2).

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Last Updated: Jun 10, 2026

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Calculating potential energy surfaces (PESs) is crucial for understanding molecular behavior.
  • Traditional methods struggle with electronic degeneracy and intruder states, leading to divergence issues.
  • Accurate theoretical databases are essential for validating new computational methods.

Purpose of the Study:

  • To introduce and validate a novel single root multireference coupled cluster (sr-MRCC) method.
  • To compute potential energy surfaces (PESs) for model systems with existing reliable data.
  • To assess the method's efficacy in handling electronic degeneracy and intruder effects.

Main Methods:

  • Employed a complete active space based single root multireference coupled cluster (sr-MRCC) approach.
  • Utilized a multiconfigurational reference and a Jeziorski-Monkhorst ansatz.
  • Ensured size-extensivity and size-consistency using localized orbitals.

Main Results:

  • The sr-MRCC method successfully computed PESs, naturally avoiding intruder states.
  • Results closely aligned with state-specific multireference coupled cluster (SS-MRCC) methods.
  • Demonstrated reliable performance for BeH(2) singlet states, even at high degeneracy points.

Conclusions:

  • The sr-MRCC method is a reliable tool for studying dissociation PESs, particularly for degenerate states.
  • It offers a robust alternative to traditional methods plagued by divergence and intruder effects.
  • The method shows high accuracy comparable to other sophisticated computational techniques.