2 papers
physics.chem-ph2026
A Flexible, Automated, and Basis-Set Insensitive Domain-Based Charge-Transfer Decomposition for Correlated Wavefunctions and its Application to Inter- and Intramolecular Cases
Lena Szczuczko, Julia Szczuczko, Marta Gałyńska +1
We present a flexible, automated, and basis-set insensitive domain-based charge-transfer (CT) decomposition framework that can be combined with any CI-type excited-state wavefuncti…
physics.chem-ph2023
Geminal-based strategies for modeling large building blocks of organic electronic materials
Paweł Tecmer, Marta Gałyńska, Lena Szczuczko +1
We elaborate on unconventional electronic structure methods based on geminals and their potential to advance the rapidly developing field of organic photovoltaics (OPV). Specifical…