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pro vyhledávání: '"Paris, Benjamin"'
Autor:
Helmich-Paris, Benjamin
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. Robust convergence is achieved through step restrictions using a trust-reg
Externí odkaz:
http://arxiv.org/abs/2203.02049
Autor:
Helmich-Paris, Benjamin
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 achieved with tight convergence thresholds, which requires just a modest
Externí odkaz:
http://arxiv.org/abs/2012.08306
Autor:
Helmich-Paris, Benjamin
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 first approach employs the well-known core-valence separation (CVS
Externí odkaz:
http://arxiv.org/abs/2004.05845
Autor:
Saue, Trond, Bast, Radovan, Gomes, Andre Severo Pereira, Jensen, Hans Jørgen Aagaard, Visscher, Lucas, Aucar, Ignacio Agustın, Di Remigio, Roberto, Dyall, Kenneth G., Eliav, Ephraim, Faßhauer, Elke, Fleig, Timo, Halbert, Loıc, Hedegård, Erik Donovan, Helmich-Paris, Benjamin, Iliaš, Miroslav, Jacob, Christoph R., Knecht, Stefan, Laerdahl, Jon K, Vidal, Marta L., Nayak, Malaya K, Olejniczak, Małgorzata, Olsen, Jógvan Magnus Haugaard, Pernpointner, Markus, Senjean, Bruno, Shee, Avijit, Sunaga, Ayaki, van Stralen, Joost N. P.
Publikováno v:
J. Chem. Phys. 152 (2020) 204104 (JCP Special Topic on Electronic Structure Software)
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 range-separated theory), multiconfigurational self-consistent-field, mult
Externí odkaz:
http://arxiv.org/abs/2002.06121
Akademický článek
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In the present article, we introduce the relativistic Cholesky-decomposed density (CDD) matrix second-order M{\o}ller-Plesset perturbation theory (MP2) energies. The working equations are formulated in terms of the usual intermediates of MP2 when emp
Externí odkaz:
http://arxiv.org/abs/1810.05232
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 orbital basis by employing the Laplace transformation of orbital-energy
Externí odkaz:
http://arxiv.org/abs/1703.07204
Publikováno v:
J. Chem. Phys. 145, 014107 (2016)
We present a formulation of Laplace-transformed atomic orbital-based second-order M{\o}ller-Plesset perturbation theory (MP2) energies for two-component Hamiltonians in the Kramers-restricted formalism. This low-order scaling technique can be used to
Externí odkaz:
http://arxiv.org/abs/1606.06498
Publikováno v:
In Chemical Physics 1 February 2019 518:38-46
Publikováno v:
Journal of Chemical Physics; 9/14/2021, Vol. 155 Issue 10, p1-14, 14p