(Q36367823)

13 August 2017

title

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability (English)

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13 August 2017

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9 June 2020

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Robert M Parrish

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9 June 2020

Andrew M James

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9 June 2020

Benjamin P Pritchard

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9 June 2020

Francesco A Evangelista

object named as

Francesco A Evangelista

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Justin M Turney

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Daniel G A Smith

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A Eugene DePrince

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Ryan M Richard

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Jérôme F Gonthier

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Harley R McAlexander

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Masaaki Saitow

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Prakash Verma

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9 June 2020

publication date

10 May 2017

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Journal of Chemical Theory and Computation

13 August 2017

published in

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volume

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issue

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page(s)

3185-3197

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describes a project that uses

9 June 2020

Jupyter notebook file

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Orbital-optimized coupled-electron pair theory and its analytic gradients: accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions.

PubMed Central

cites work

1 reference

12 December 2020

An efficient linear-scaling CCSD(T) method based on local natural orbitals.

1 reference

12 December 2020

Quasirelativistic theory. II. Theory at matrix level

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12 December 2020

Tractability gains in symmetry-adapted perturbation theory including coupled double excitations: CCD+ST(CCD) dispersion with natural orbital truncations.

1 reference

12 December 2020

Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals

1 reference

12 December 2020

Communication: Practical intramolecular symmetry adapted perturbation theory via Hartree-Fock embedding.

1 reference

12 December 2020

Orbital-optimized third-order Møller-Plesset perturbation theory and its spin-component and spin-opposite scaled variants: application to symmetry breaking problems.

1 reference

12 December 2020

A Deterministic Projector Configuration Interaction Approach for the Ground State of Quantum Many-Body Systems.

1 reference

12 December 2020

Development and application of the analytical energy gradient for the normalized elimination of the small component method

1 reference

12 December 2020

Density cumulant functional theory from a unitary transformation: N-representability, three-particle correlation effects, and application to O4(+).

1 reference

12 December 2020

Density cumulant functional theory: First implementation and benchmark results for the DCFT-06 model

1 reference

12 December 2020

VMD: visual molecular dynamics

1 reference

12 December 2020

Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics

1 reference

12 December 2020

Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas-Kroll-Hess transformation up to arbitrary order

1 reference

12 December 2020

Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t1-Transformed Hamiltonian

1 reference

12 December 2020

Can density cumulant functional theory describe static correlation effects?

1 reference

12 December 2020

Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy

1 reference

12 December 2020

Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen).

1 reference

12 December 2020

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

1 reference

12 December 2020

Analysis of transition state stabilization by non-covalent interactions in the Houk–List model of organocatalyzed intermolecular Aldol additions using functional-group symmetry-adapted perturbation theory

1 reference

12 December 2020

Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory.

1 reference

12 December 2020

An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory

1 reference

12 December 2020

Orbital-optimized MP2.5 and its analytic gradients: approaching CCSD(T) quality for noncovalent interactions.

1 reference

12 December 2020

Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

1 reference

12 December 2020

Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition.

1 reference

12 December 2020

Molden: a pre- and post-processing program for molecular and electronic structures

1 reference

12 December 2020

Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian

1 reference

12 December 2020

Exact two-component Hamiltonians revisited

1 reference

12 December 2020

Competition Between π-π and C-H/π Interactions: A Comparison of the Structural and Electronic Properties of Alkoxy-Substituted 1,8-Bis((propyloxyphenyl)ethynyl)naphthalenes.

1 reference

12 December 2020

Symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method: improving upon CCSD(T) and CCSD(T)(Λ): preliminary application.

1 reference

12 December 2020

Quasirelativistic theory equivalent to fully relativistic theory

1 reference

12 December 2020

DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes

1 reference

12 December 2020

Scaled MP3 non-covalent interaction energies agree closely with accurate CCSD(T) benchmark data

1 reference

12 December 2020

Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers.

1 reference

12 December 2020

Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: investigating the fundamental forces of DNA-intercalator interactions.

1 reference

12 December 2020

Orbital-optimized linearized coupled-cluster doubles with density-fitting and Cholesky decomposition approximations: an efficient implementation.

1 reference

12 December 2020

Consistent structures and interactions by density functional theory with small atomic orbital basis sets.

1 reference

12 December 2020

Large-Scale Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Methods

1 reference

12 December 2020

Chemical Assignment of Symmetry-Adapted Perturbation Theory Interaction Energy Components: The Functional-Group SAPT Partition.

1 reference

12 December 2020

Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Møller–Plesset perturbation theory natural orbitals

1 reference

12 December 2020

An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation

1 reference

12 December 2020

PSI3: an open-source Ab Initio electronic structure package

1 reference

12 December 2020

Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: an efficient implementation for the density-fitted second-order Møller-Plesset perturbation theory

1 reference

12 December 2020

Orbital-optimized opposite-spin scaled second-order correlation: an economical method to improve the description of open-shell molecules

1 reference

12 December 2020

A polarizable continuum model for molecules at spherical diffuse interfaces.

1 reference

12 December 2020

Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory

1 reference

12 December 2020

MOLCAS 7: the next generation

1 reference

12 December 2020

Orbital-Optimized MP3 and MP2.5 with Density-Fitting and Cholesky Decomposition Approximations

1 reference

12 December 2020

LIBEFP: A new parallel implementation of the effective fragment potential method as a portable software library.

1 reference

12 December 2020

Density cumulant functional theory: the DC-12 method, an improved description of the one-particle density matrix

1 reference

12 December 2020

Corrected small basis set Hartree-Fock method for large systems

1 reference

12 December 2020

Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation.

1 reference

12 December 2020

Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory

1 reference

12 December 2020

Energy component analysis of π interactions.

1 reference

12 December 2020

Orbital-Optimized Second-Order Perturbation Theory with Density-Fitting and Cholesky Decomposition Approximations: An Efficient Implementation.

1 reference

12 December 2020

Geometry optimization made simple with translation and rotation coordinates

1 reference

12 December 2020

Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism

1 reference

12 December 2020

Analytic gradients for density cumulant functional theory: the DCFT-06 model

1 reference

12 December 2020

Orbital-optimized density cumulant functional theory

1 reference

12 December 2020

An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units.

1 reference

12 December 2020

Benchmark Study of Density Cumulant Functional Theory: Thermochemistry and Kinetics

1 reference

12 December 2020

Appointing silver and bronze standards for noncovalent interactions: a comparison of spin-component-scaled (SCS), explicitly correlated (F12), and specialized wavefunction approaches.

1 reference

12 December 2020

Density-fitted open-shell symmetry-adapted perturbation theory and application to π-stacking in benzene dimer cation and ionized DNA base pair steps.

1 reference

12 December 2020

HTMD: High-Throughput Molecular Dynamics for Molecular Discovery

1 reference

12 December 2020

Orthogonality constrained density functional theory for electronic excited states

1 reference

12 December 2020

A polarizable continuum model for molecules at diffuse interfaces.

1 reference

12 December 2020

Symmetry-adapted perturbation theory based on unrestricted Kohn-Sham orbitals for high-spin open-shell van der Waals complexes

1 reference

12 December 2020

Density-cumulant functional theory

1 reference

12 December 2020

Communication: resolving the three-body contribution to the lattice energy of crystalline benzene: benchmark results from coupled-cluster theory.

1 reference

12 December 2020

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

1 reference

12 December 2020

Accurate Noncovalent Interaction Energies Using Truncated Basis Sets Based on Frozen Natural Orbitals.

1 reference

12 December 2020

General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: theory and benchmarks

1 reference

12 December 2020

Efficient electronic integrals and their generalized derivatives for object oriented implementations of electronic structure calculations

1 reference

12 December 2020

Towards numerically robust multireference theories: The driven similarity renormalization group truncated to one- and two-body operators

1 reference

12 December 2020

Quantum mechanical continuum solvation models.

1 reference

12 December 2020

Horizontal vectorization of electron repulsion integrals

1 reference

12 December 2020

1 reference

12 December 2020

Modeling opto-electronic properties of a dye molecule in proximity of a semiconductor nanoparticle.

1 reference

12 December 2020

A Simple, Exact Density-Functional-Theory Embedding Scheme

1 reference

12 December 2020

Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory.

1 reference

12 December 2020

Symmetry-adapted perturbation theory utilizing density functional description of monomers for high-spin open-shell complexes

1 reference

12 December 2020

Multireference Driven Similarity Renormalization Group: A Second-Order Perturbative Analysis

1 reference

12 December 2020

Quartic-Scaling Analytical Energy Gradient of Scaled Opposite-Spin Second-Order Møller-Plesset Perturbation Theory

1 reference

12 December 2020

Analytic energy gradients for the orbital-optimized second-order Møller-Plesset perturbation theory.

1 reference

12 December 2020

Spin-Adapted Formulation and Implementation of Density Cumulant Functional Theory with Density-Fitting Approximation: Application to Transition Metal Compounds.

1 reference

12 December 2020

Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory.

1 reference

12 December 2020

IPython: A System for Interactive Scientific Computing

1 reference

27 May 2022

https://opencitations.net/index/coci/api/v1/citations/10.1109/MCSE.2007.53

Identifiers

DOI

10.1021/ACS.JCTC.7B00174

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28489372%20AND%20SRC:MED&resulttype=core&format=json

9 June 2020

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