8 papers
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…
Tuning Domain-Based Charge Transfer in Organic Dyes: Impact of Heteroatom Doping on the -Linker of Carbazole-Based Systems
Ram Dhari Pandey, Marta Galynska, Katharina Boguslawski +1
This work presents an innovative computational study of domain-based charge transfer that leverages the localized orbitals of pair coupled cluster doubles (pCCD). This method enabl…
Localised and Delocalised Charge Distribution in a Diamine Cation and Rydberg Excited State: A Challenging Test for Density Functionals
Benedikt O. Birgisson, Marta Gałyńska, Hemanadhan Myneni +3
The balance between localised and delocalised electron distribution in the N,N'-dimethylpiperazine (DMP) molecule in the 3s Rydberg excited state and in the fully ionised DMP p…
Changing the paradigm in f-containing cold molecules: the impact of spin-orbit coupling and f-d transitions on quasi-bound vibrational states
Marta Gałyńska, Matheus M. F. de Moraes, Paweł Tecmer +1
Present-day state-of-the-art ab initio many-body calculations on f-block containing cold molecules heavily focus on perturbative approaches for spin-orbit coupling and exclude a su…
Exploring electron affinities, LUMO energies, and band gaps with electron-pair theories
Marta Gałyńska, Paweł Tecmer, Katharina Bogusławski
We introduce the electron attachment equation-of-motion pair coupled cluster doubles (EA-EOM-pCCD) ansatz, which allows us to inexpensively compute electron affinities, energies of…
Delving into the Catalytic Mechanism of Molybdenum Cofactors: A Novel Coupled Cluster Study
Marta Gałyńska, Matheus Morato F. de Moraes, Paweł Tecmer +1
In this work, we use modern electronic structure methods to model the catalytic mechanism of different variants of the molybdenum cofactor (Moco). We investigate the dependence of…