2 papers
physics.chem-ph2025
A reduced cost equation of motion coupled cluster method for excited states based on state-specific natural orbitals: Theory, Implementation, Benchmark
Amrita Manna, Achintya Kumar Dutta
We present a reduced-cost equation-of-motion coupled-cluster method for excited states, built on a new state-specific frozen natural orbital (SS-FNO) framework. This approach enabl…
physics.chem-ph2025
A low-cost four-component relativistic coupled cluster linear response theory based on perturbation sensitive natural spinors
Sudipta Chakraborty, Amrita Manna, T. Daniel Crawford +1
We present an efficient implementation of four-component linear response coupled cluster singles and doubles (4c-LRCCSD) theory that enables accurate and computationally efficient…