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Reply to Comment on "Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets"
Susi Lehtola, Lucas Visscher, Eberhard Engel
We reply to the Comment by Surjuse, Deng, Asadchev, and Valeev [arXiv:2603.16989] on our article "Efficient implementation of the superposition of atomic potentials initial guess f…
Quaternion Dirac--Coulomb--Breit Integral Transformation for Relativistic Four-Component Correlated Electronic Structure Theory
Martijn Oele, Rajat Majumder, Shiv Upadhyay +5
High-accuracy correlated four-component relativistic electronic structure methods are typically formulated in terms of integrals over molecular orbital (MO). Consequently, an effic…
A Comparison of Relativistic Coupled Cluster and Equation of Motion Coupled Cluster Quadratic Response Theory
Xiang Yuan, Loïc Halbert, Lucas Visscher +1
We present the implementation of relativistic coupled cluster quadratic response theory (QR-CC), following our development of relativistic equation of motion coupled cluster quadra…
Frequency-Dependent Quadratic Response Properties and Two-photon Absorption from Relativistic Equation-of-Motion Coupled Cluster Theory
Xiang Yuan, Loic Halbert, Lucas Visscher +1
We present the implementation of quadratic response theory based upon the relativistic equation-of-motion coupled cluster method. We showcase our implementation, whose generality a…