366 citations · 520 across the 7 of their papers we have counts for
7 papers
A trust-region augmented Hessian implementation for state-specific and state-averaged CASSCF wave functions
Benjamin Helmich-Paris
In this work, we present a one-step second-order converger for state-specific (SS) and state-averaged (SA) complete active space self-consistent field (CASSCF) wave functions. Robu…
A trust-region augmented Hessian implementation for restricted and unrestricted Hartree-Fock and Kohn-Sham methods
Benjamin Helmich-Paris
We present a trust-region augmented Hessian implementation (TRAH-SCF) for restricted and unrestricted Hartree-Fock and Kohn-Sham methods. With TRAH-SCF convergence can always be ac…
Simulating X-ray absorption spectra with CASSCF linear response methods
Benjamin Helmich-Paris
In this work, two approaches for simulating X-ray absorption (XA) spectra with the complete active space self-consistent field (CASSCF) linear response (LR) method are introduced.…
The DIRAC code for relativistic molecular calculations
Trond Saue, Radovan Bast, Andre Severo Pereira Gomes +24
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including ran…
Relativistic Cholesky-decomposed density matrix MP2
Benjamin Helmich-Paris, Michal Repisky, Lucas Visscher
In the present article, we introduce the relativistic Cholesky-decomposed density (CDD) matrix second-order Møller-Plesset perturbation theory (MP2) energies. The working equations…
Laplace-transformed multi-reference second-order perturbation theories in the atomic and active molecular orbital basis
Benjamin Helmich-Paris, Stefan Knecht
In the present article, we show how to formulate the partially contracted n-electron valence second order perturbation theory (NEVPT2) energies in the atomic and active molecular o…
Laplace-transformed atomic orbital-based Møller-Plesset perturbation theory for relativistic two-component Hamiltonians
Benjamin Helmich-Paris, Michal Repisky, Lucas Visscher
We present a formulation of Laplace-transformed atomic orbital-based second-order Møller-Plesset perturbation theory (MP2) energies for two-component Hamiltonians in the Kramers-re…