5 papers · 1 filter
Comment on "Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets"
Kshitijkumar A. Surjuse, Zhihao Deng, Andrey Asadchev +1
In J. Chem. Phys. 152, 144105 (2020) Lehtola et al introduced the efficient Gaussian-basis representation of Superposition of Atomic Potentials (SAP) which "can be easily implement…
SAP-X2C: Optimally-Simple Two-Component Relativistic Hamiltonian With Size-Intensive Picture Change
Kshitijkumar A. Surjuse, Edward F. Valeev
We present a simple relativistic exact 2-component (X2C) Hamiltonian that models two-electron picture-change effects using Lehtola's superposition of atomic potentials (SAP) [S. Le…
Physics-Driven Construction of Compact Primitive Gaussian Density Fitting Basis Sets
Kshitijkumar A. Surjuse, Edward F. Valeev
We present model-assisted density fitting (MADF) basis set generator, an algorithm for generating primitive atomic Gaussian density fitting (DF) basis sets (DFBSs) from a contracte…
Slimmer Geminals For Accurate F12 Electronic Structure Models
Samuel R. Powell, Kshitijkumar A. Surjuse, Bimal Gaudel +1
The Slater-type F12 geminal lengthscales originally tuned for the second-order Møller-Plesset F12 method are too large for higher-order F12 methods formulated using the SP (diagon…
Relativistic coupled cluster with completely renormalized and perturbative triples corrections
Stephen H. Yuwono, Run R. Li, Tianyuan Zhang +4
We have implemented noniterative triples corrections to the energy from coupled-cluster with single and double excitations (CCSD) within the 1-electron exact two-component (1eX2C)…