Zobrazeno 1 - 10
of 1 497
pro vyhledávání: '"A. Lipparini"'
We present a polarizable embedding quantum mechanics/molecular mechanics (QM/MM) framework for ground- and excited-state Complete Active Space Self-Consistent Field (CASSCF) calculations on molecules within complex environments, such as biological sy
Externí odkaz:
http://arxiv.org/abs/2411.12489
Autor:
Knysh, Iryna, Lipparini, Filippo, Blondel, Aymeric, Duchemin, Ivan, Blase, Xavier, Loos, Pierre-François, Jacquemin, Denis
To expand the QUEST database of highly-accurate vertical transition energies, we consider a series of large organic chromogens ubiquitous in dye chemistry, such as anthraquinone, azobenzene, BODIPY, and naphthalimide. We compute, at the CC3 level of
Externí odkaz:
http://arxiv.org/abs/2407.09060
Autor:
Lipparini, Paolo
A specialization semilattice is a semilattice together with a coarser preorder satisfying a compatibility condition. We show that the category of specialization semilattices is isomorphic to the category of semilattices with a congruence, hence equiv
Externí odkaz:
http://arxiv.org/abs/2407.08446
We present an implementation for the use of Cholesky decomposition (CD) of two-electron integrals within the spin-free Dirac-Coulomb (SFDC) scheme that enables to perform high-accuracy coupled-cluster (CC) calculations at costs almost comparable to t
Externí odkaz:
http://arxiv.org/abs/2407.00663
Autor:
Lipparini, Paolo
We present a definition for the sum of a sequence of combinatorial games. This sum coincides with the classical sum in the case of a converging sequence of real numbers and with the infinitary natural sum in the case of a sequence of ordinal numbers.
Externí odkaz:
http://arxiv.org/abs/2406.02453
Autor:
Lipparini, Paolo
We show that a variety with J\'onsson terms $t_1, \dots, t_{n-1}$ has directed J\'onsson terms $d_1, \dots, d_{n-1}$, for the same value of the indices, solving a problem raised by Kazda et al.. Refined results are obtained for locally finite varieti
Externí odkaz:
http://arxiv.org/abs/2405.02768
Smart contracts are an attractive target for attackers, as evidenced by a long history of security incidents. A current limitation of smart contract verification tools is that they are not really effective in expressing and verifying liquidity proper
Externí odkaz:
http://arxiv.org/abs/2404.17864
We explore Riemannian optimization methods for Restricted-Open-shell Hartree-Fock (ROHF) and Complete Active Space Self-Consistent Field (CASSCF) methods. After showing that ROHF and CASSCF can be reformulated as optimization problems on so-called fl
Externí odkaz:
http://arxiv.org/abs/2404.14655
Autor:
Greiner, Jonas, Gianni, Ivan, Nottoli, Tommaso, Lipparini, Filippo, Eriksen, Janus J., Gauss, Jürgen
Publikováno v:
J. Chem. Theory Comput. 20, 4663 (2024)
We present a novel implementation of the complete active space self-consistent field (CASSCF) method that makes use of the many-body expanded full configuration interaction (MBE-FCI) method to incrementally approximate electronic structures within la
Externí odkaz:
http://arxiv.org/abs/2403.17836
Autor:
Bondanza, Mattia, Nottoli, Tommaso, Nottoli, Michele, Cupellini, Lorenzo, Lipparini, Filippo, Mennucci, Benedetta
We present a new library designed to provide a simple and straightforward way to implement QM/AMOEBA and other polarizable QM/MM methods based on induced point dipoles. The library, herein referred to as OpenMMPol, is free and open-sourced and is eng
Externí odkaz:
http://arxiv.org/abs/2401.14691