366 citations · 520 across the 7 of their papers we have counts for
Showing 2020Show all
3 papers · 1 filter
physics.chem-ph2020★ 64 cited
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…
physics.chem-ph2020★ 43 cited
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.…
physics.chem-ph2020★ 366 cited
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…