From the 1 of 4 linked papers with an AI index.
4 papers
A Quantum Mechanical Approach to the Computation of Rovibrational Spectra of Diatomic Molecules in Strong Magnetic Fields
Nikhil Yenugu, Ashwani K Tiwari, Sangita Sen
The paper introduces a fully quantum‑mechanical computational method for calculating rovibrational spectra of diatomic molecules, such as H₂, in strong uniform magnetic fields, ext…
UGA-SSMRPT2 -- A Multireference Perturbation Theory Predicting Accurate Electronic Excitation Energies in Diverse Molecular Systems
Shamik Chanda, Pratyush Bhattacharjya, Avijit Sen +1
UGA-SSMRPT2, the spin-free perturbative analogue of Mukerjee's State-Specific Multireference Coupled Cluster Theory (MkMRCC) is known to be successful for size-extensive and intrud…
Benchmark Computations of Nearly Degenerate Singlet and Triplet states of N-heterocyclic Chromophores : II. Density-based Methods
Shamik Chanda, Subhasish Saha, Sangita Sen
In this paper we demonstrate the performance of several density-based methods in predicting the inversion of S and T states of a few N-heterocyclic fused ring molecules (po…
Benchmark Computations of Nearly Degenerate Singlet and Triplet states of N-heterocyclic Chromophores : I. Wavefunction-based Methods
Shamik Chanda, Sangita Sen
In this paper we investigate the role of electron correlation in predicting the S-S and T-S excitation energies and hence, the singlet-triplet gap (E) in…