Article
Chemistry, Physical
A. J. C. Varandas
Summary: This study discusses the relationship between cost-effectiveness and accuracy in electronic structure calculations, utilizing advanced computational tools and methods to enhance precision and efficiency. By developing accurate hybrid post-CBS extrapolation schemes and validating their effectiveness, the approach proposed here shows promise for high-accuracy quantum chemistry, with further improvements and considerations for efficiency.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Yuqi Wang, Yang Guo, Frank Neese, Edward F. Valeev, Wei Li, Shuhua Li
Summary: In this article, a series of explicitly correlated local correlation methods developed under the cluster-in-molecule (CIM) framework are presented. These methods allow F12 calculations of large molecules on a single node. The authors used these methods to investigate the relative stability between extended and folded alkane, the stability of different structures of polyglycine, and the binding energies of host-guest complexes. The results demonstrate the promising potential of combining CIM with F12 methods for studying large molecules.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Mihaly Kallay, Reka A. Horvath, Laszlo Gyevi-Nagy, Peter R. Nagy
Summary: A new method is proposed to reduce basis set incompleteness error in triple excitation corrections, which is size-consistent and easy to implement. The performance of this approach is evaluated for atomization, reaction, and interaction energies, as well as bond lengths and vibrational frequencies, showing promising results.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Optics
Monika Stanke, Andrzej Kedziorski, Ludwik Adamowicz
Summary: The fine splitting of the lowest eight (3) P states of beryllium is studied using a general algorithm and specific methods, and the calculated results are compared with experimental data.
Article
Chemistry, Physical
Peter Jeszenszki, David Ferenc, Edit Matyus
Summary: This paper solves the Dirac-Coulomb equation with positive-energy projection using explicitly correlated Gaussian functions, aiming for a parts-per-billion convergence of the energy. It provides a starting point for further comparison and development in high-resolution atomic and molecular spectroscopy.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Alberto Baiardi, Michal Lesiuk, Markus Reiher
Summary: In this study, we introduce the transcorrelated electronic Hamiltonian in the optimization procedure for matrix product states using the density matrix renormalization group (DMRG) algorithm. We demonstrate that the transcorrelation improves the convergence rate to the complete basis set limit and present extensions to reduce the cost of handling the matrix product operator representation of the transcorrelated Hamiltonian.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Emmanouil Semidalas, Jan M. L. Martin
Summary: We present correlation-consistent basis sets for hydrocarbon systems, VnZ-F12-wis (n = D,T,Q). The basis sets are evaluated on a challenging test set for hydrocarbon barrier heights and demonstrate good performance. Our basis sets are compact and provide a computational advantage for large systems.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Abhishek Raghav, Ryo Maezono, Kenta Hongo, Sandro Sorella, Kousuke Nakano
Summary: In this study, accurate atomization energy calculations for 55 molecules in the Gaussian-2 (G2) set were performed using lattice regularized diffusion Monte Carlo (LRDMC). The effectiveness of the flexible Jastrow correlated antisymmetrized geminal power with singlet correlation (JsAGPs) ansatz for atomization energy calculations and electronic structure simulations was demonstrated. LRDMC atomization energies obtained using the JsAGPs ansatz reached chemical accuracy for many molecules and were accurate within 5 kcal/mol for most other molecules.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Multidisciplinary
Aidan W. McFord, Craig P. Butts, Natalie Fey, Roger W. Alder
Summary: The study found that Delta G(GA) values can be confidently calculated and vary widely. The values for Me, Et, i-Pr, and t-Bu form a regular series that reflects the steric size of the groups. A model was proposed to explain the effect of the environment on the substituent.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Mihaly Kallay, Reka A. Horvath, Laszlo Gyevi-Nagy, Peter R. Nagy
Summary: To reduce computational expenses, several approximations were introduced and tested for the explicitly correlated coupled-cluster singles and doubles with perturbative triples (CCSD(T)) method. The approximations include the adaptation of frozen natural orbital (FNO) technique, employing the natural auxiliary function (NAF) scheme, and proposing the natural auxiliary basis (NAB) approximation. These approximations achieved significant speedups without losing accuracy, allowing for affordable computations of reaction energies for molecules with more than 40 atoms within a few days.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Nisha Mehta, Jan M. L. Martin
Summary: Double-hybrid density functional theory (DHDFT) offers a pathway to accuracy approaching composite wavefunction approaches such as G4 theory. By introducing F12 explicit correlation, basis set convergence of DHDFs can be greatly accelerated. The study shows that F12 significantly accelerates the basis set convergence of DHDFs, making them closer to the basis set limit in large and chemically diverse systems.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Philipp Schleich, Jakob S. Kottmann, Alan Aspuru-Guzik
Summary: This paper introduces an integration of the universal, perturbative explicitly correlated [2](R12)-correction within the framework of the Variational Quantum Eigensolver (VQE). The approach significantly improves the accuracy of the reference method without requiring additional quantum resources. The combination of MRA-PNOs with [2](R12) is highlighted as particularly promising for accurate simulations at a minimal quantum cost.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Qianli Ma, Hans-Joachim Werner
Summary: The study introduces explicitly correlated open-shell pair natural orbital local coupled-cluster methods with additions of explicit correlation and perturbative triples corrections, demonstrating accuracy comparable to canonical calculations within small errors. The use of appropriate approximations can effectively reduce computational complexity while maintaining accuracy in challenging cases.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Moritz Humer, Michael E. Harding, Martin Schlipf, Amir Taheridehkordi, Zoran Sukurma, Wim Klopper, Georg Kresse
Summary: This paper uses the direct random-phase approximation (dRPA) to calculate and compare the atomization energies of ten selected molecules in the HEAT set and G2-1 set, using both plane waves and Gaussian-type orbitals. Detailed procedures are described for obtaining highly accurate and well converged results using the projector augmented-wave method and the explicitly correlated dRPA-F12 method. The results show that both approaches agree within chemical accuracy for all considered molecules.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Hans-Joachim Werner, Andreas Hansen
Summary: An overview of the approximations in explicitly correlated local coupled cluster methods PNO-LCCSD(T)-F12 and DLPNO-CCSD(T)(F12) is provided. The selection options for projected atomic orbitals (PAOs), pair natural orbitals (PNOs), and triples natural orbitals (TNOs) in both Molpro and ORCA programs are described and compared. The PNO-LCCSD(T)-F12 method is applied to compute new reference energies for benchmark sets, showing promising accuracy and computational efficiency.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Jonathan M. Waldrop, Bo Song, Konrad Patkowski, Xiaopo Wang
JOURNAL OF CHEMICAL PHYSICS
(2015)
Article
Chemistry, Physical
Daniel G. A. Smith, Konrad Patkowski
JOURNAL OF PHYSICAL CHEMISTRY C
(2015)
Article
Chemistry, Physical
Daniel G. A. Smith, Lori A. Burns, Konrad Patkowski, C. David Sherrill
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2016)
Article
Chemistry, Physical
Robert M. Parrish, Lori A. Burns, Daniel G. A. Smith, Andrew C. Simmonett, A. Eugene DePrince, Edward G. Hohenstein, Ugur Bozkaya, Alexander Yu. Sokolov, Roberto Di Remigio, Ryan M. Richard, Jerome F. Gonthier, Andrew M. James, Harley R. McAlexander, Ashutosh Kumar, Masaaki Saitow, Xiao Wang, Benjamin P. Pritchard, Verma Prakash, Henry F. Schaefer, Konrad Patkowski, Rollin A. King, Edward F. Valeev, Francesco A. Evangelista, Justin M. Turney, T. Daniel Crawford, C. David Sherrill
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2017)
Article
Optics
Franck Thibault, Konrad Patkowski, Piotr S. Zuchowski, Hubert Jozwiak, Roman Ciurylo, Piotr Wcislo
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER
(2017)
Article
Chemistry, Physical
Konrad Patkowski, Piotr S. Zuchowski, Daniel G. A. Smith
JOURNAL OF CHEMICAL PHYSICS
(2018)
Article
Chemistry, Physical
Bo Song, Jonathan M. Waldrop, Xiaopo Wang, Konrad Patkowski
JOURNAL OF CHEMICAL PHYSICS
(2018)
Article
Chemistry, Physical
Daniel G. A. Smith, Lori A. Burns, Dominic A. Sirianni, Daniel R. Nascimento, Ashutosh Kumar, Andrew M. James, Jeffrey B. Schriber, Tianyuan Zhang, Boyi Zhang, Adam S. Abbott, Ericv J. Berquist, Marvin H. Lechner, Leonardo A. Cunha, Alexander G. Heide, Jonathan M. Waldrop, Tyler Y. Takeshita, Asem Alenaizan, Daniel Neuhauser, Rollin A. King, Andrew C. Simmonett, Justin M. Turney, Henry F. Schaefer, Francesco A. Evangelista, A. Eugene DePrince, T. Daniel Crawford, Konrad Patkowski, C. David Sherrill
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2018)
Article
Chemistry, Physical
Narendra Nath Dutta, Konrad Patkowski
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2018)
Article
Chemistry, Physical
Ian Pimienta, Konrad Patkowski
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2019)
Article
Chemistry, Physical
Jonathan M. Waldrop, Konrad Patkowski
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Monika Kodrycka, Konrad Patkowski
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Reza Hemmati, Konrad Patkowski
JOURNAL OF PHYSICAL CHEMISTRY A
(2019)
Article
Chemistry, Physical
Monika Kodrycka, Christof Holzer, Wim Klopper, Konrad Patkowski
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2019)
Article
Chemistry, Physical
Daniel G. A. Smith, Lori A. Burns, Andrew C. Simmonett, Robert M. Parrish, Matthew C. Schieber, Raimondas Galvelis, Peter Kraus, Holger Kruse, Roberto Di Remigio, Asem Alenaizan, Andrew M. James, Susi Lehtola, Jonathon P. Misiewicz, Maximilian Scheurer, Robert A. Shaw, Jeffrey B. Schriber, Yi Xie, Zachary L. Glick, Dominic A. Sirianni, Joseph Senan O'Brien, Jonathan M. Waldrop, Ashutosh Kumar, Edward G. Hohenstein, Benjamin P. Pritchard, Bernard R. Brooks, Henry F. Schaefer, Alexander Yu. Sokolov, Konrad Patkowski, A. Eugene DePrince, Ugur Bozkaya, Rollin A. King, Francesco A. Evangelista, Justin M. Turney, T. Daniel Crawford, C. David Sherrill
JOURNAL OF CHEMICAL PHYSICS
(2020)