Excitation configuration analysis for divide-and-conquer excited-state calculation method using dynamical...

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Theoretical Chemistry

Background:

• A previous divide-and-conquer (DC) method calculated excited states using dynamical polarizability.
• This method determined excitation energies and oscillator strengths from polarizability poles.

Purpose of the Study:

• To develop a novel analysis for excited-state calculations.
• To obtain detailed configuration information, including excitation and de-excitation coefficients.
• To extend the capabilities of the existing DC-based non-local excited-state method.

Main Methods:

• A novel analysis was applied to a previously developed DC-based non-local excited-state calculation method.
• The method utilizes information from dynamical polarizability.
• Numerical applications were performed on molecules like ethylene, hydrogen, ammonia, and pyridazine.

Main Results:

• The proposed analysis accurately reproduced excitation and de-excitation coefficients.
• The method successfully obtained detailed configuration information for excited states.
• Validation was confirmed through numerical applications on small molecules.

Conclusions:

• The novel analysis provides valuable configuration information for excited states.
• The enhanced method accurately calculates excitation and de-excitation coefficients.
• This approach enables the treatment of both local and non-local excited states in large systems.