Journal ArticleDOI
High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin–orbit CI and parallel CI density
Hans Lischka,Ron Shepard,Russell M. Pitzer,Isaiah Shavitt,Isaiah Shavitt,Michal Dallos,Thomas Müller,Péter G. Szalay,Michael Seth,Gary S. Kedziora,Satoshi Yabushita,Zhiyong Zhang +11 more
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TLDR
In this article, the authors reported the development of several new computational approaches within the framework of multi-reference molecular electronic structure methodology and their implementation in the COLUMBUS program system, including the calculation of the analytical MR-CI gradient for excited states based on state-averaged MCSCF orbitals, the extension of the MR-ACPF/AQCC methods to excited states in the context of linear response theory, spin-orbit CI for molecules containing heavy atoms and a massively parallel code for the computation of the one-and two-particle density metrics.Abstract:
Development of several new computational approaches within the framework of multi-reference ab initio
molecular electronic structure methodology and their implementation in the COLUMBUS program system are reported.
These new features are: calculation of the analytical MR-CI gradient for excited states based
on state-averaged MCSCF orbitals, the extension of the MR-ACPF/AQCC methods to excited states in the framework
of linear-response theory, spin–orbit CI for molecules containing heavy atoms and the development of
a massively-parallel code for the computation of the one- and two-particle
density
matrix elements. Illustrative examples are given for each of these cases.read more
Citations
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Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
Francesco Aquilante,Jochen Autschbach,Rebecca K. Carlson,Liviu F. Chibotaru,Mickaël G. Delcey,Luca De Vico,Ignacio Fdez. Galván,Nicolas Ferré,Luis Manuel Frutos,Laura Gagliardi,Marco Garavelli,Angelo Giussani,Chad E. Hoyer,Giovanni Li Manni,Hans Lischka,Dongxia Ma,Per-Åke Malmqvist,Thomas Müller,Artur Nenov,Massimo Olivucci,Thomas Bondo Pedersen,Daoling Peng,Felix Plasser,Ben Pritchard,Markus Reiher,Ivan Rivalta,Igor Schapiro,Igor Schapiro,Javier Segarra-Martí,Michael Stenrup,Donald G. Truhlar,Liviu Ungur,Alessio Valentini,Steven Vancoillie,Valera Veryazov,Victor P. Vysotskiy,Oliver Weingart,Felipe Zapata,Roland Lindh +38 more
TL;DR: The report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm.
Journal ArticleDOI
Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac–Hartree–Fock data
TL;DR: In this article, two-component relativistic pseudopotentials (i.e., scalar-relativistic and spin-orbit (SO) potentials) of the energy-consistent variety have been adjusted for the group 11 and 12 atoms Cu, Zn, Ag, Cd, Au, Hg, replacing the 1s−2p, 1s-3d, 1 s−3d and 1s −4f cores, respectively.
Journal ArticleDOI
Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
Journal ArticleDOI
Recent advances in wave function-based methods of molecular-property calculations.
TL;DR: Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations Trygve Helgaker, Poul Jørgensen, Kasper Kristensen, Jeppe Olsen, and Kenneth Ruud.
Journal ArticleDOI
The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems
Mario Barbatti,Giovanni Granucci,Maurizio Persico,Matthias Ruckenbauer,Mario Vazdar,Mirjana Eckert-Maksić,Hans Lischka +6 more
TL;DR: The N ewton -X program package as mentioned in this paper is based on Tully's surface hopping approach and can be used to perform both adiabatic and nonadiabatic simulations.
References
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Journal ArticleDOI
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
Journal ArticleDOI
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
TL;DR: In this paper, a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness).
Journal ArticleDOI
Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
P. Jeffrey Hay,Willard R. Wadt +1 more
TL;DR: In this article, the Coulomb, exchange, and core-orthogonality effects of the chemically inert core electron in the transition metal atoms Sc to Hg have been replaced by the ab initio effective core potentials (ECP).
Journal ArticleDOI
Second-order perturbation theory with a complete active space self-consistent field reference function.
TL;DR: In this paper, the Fock-type one-electron operator was extended by allowing the zeroth-order Hamiltonian to have nonzero elements also in nondiagonal matrix blocks.
Journal ArticleDOI
Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties
David E. Woon,Thorn H. Dunning +1 more
TL;DR: In this paper, a systematic study of the basis sets required to obtain accurate correlated values for the static dipole (α1), quadrupole(α2), and octopole (β) polarizabilities and the hyperpolarizability (γ) of the rare gas atoms He, Ne, and Ar were presented.