Nagy PR - Search Results

1

An Integral-Direct Linear-Scaling Second-Order Møller-Plesset Approach.

Nagy PR, Samu G, Kállay M. Nagy PR, et al. J Chem Theory Comput. 2016 Oct 11;12(10):4897-4914. doi: 10.1021/acs.jctc.6b00732. Epub 2016 Sep 28. J Chem Theory Comput. 2016. PMID: 27618512

2

Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions.

Mester D, Nagy PR, Kállay M. Mester D, et al. Among authors: nagy pr. J Chem Phys. 2017 May 21;146(19):194102. doi: 10.1063/1.4983277. J Chem Phys. 2017. PMID: 28527453 Free PMC article.

3

Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform.

Nagy PR, Kállay M. Nagy PR, et al. J Chem Phys. 2017 Jun 7;146(21):214106. doi: 10.1063/1.4984322. J Chem Phys. 2017. PMID: 28576082 Free PMC article.

4

Optimization of the Linear-Scaling Local Natural Orbital CCSD(T) Method: Improved Algorithm and Benchmark Applications.

Nagy PR, Samu G, Kállay M. Nagy PR, et al. J Chem Theory Comput. 2018 Aug 14;14(8):4193-4215. doi: 10.1021/acs.jctc.8b00442. Epub 2018 Jul 24. J Chem Theory Comput. 2018. PMID: 29965753

5

Dual Basis Set Approach for Density Functional and Wave Function Embedding Schemes.

Hégely B, Nagy PR, Kállay M. Hégely B, et al. Among authors: nagy pr. J Chem Theory Comput. 2018 Sep 11;14(9):4600-4615. doi: 10.1021/acs.jctc.8b00350. Epub 2018 Aug 13. J Chem Theory Comput. 2018. PMID: 30048586

6

Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods.

Nagy PR, Kállay M. Nagy PR, et al. J Chem Theory Comput. 2019 Oct 8;15(10):5275-5298. doi: 10.1021/acs.jctc.9b00511. Epub 2019 Sep 11. J Chem Theory Comput. 2019. PMID: 31465219 Free article.

7

Reduced-Scaling Correlation Methods for the Excited States of Large Molecules: Implementation and Benchmarks for the Second-Order Algebraic-Diagrammatic Construction Approach.

Mester D, Nagy PR, Kállay M. Mester D, et al. Among authors: nagy pr. J Chem Theory Comput. 2019 Nov 12;15(11):6111-6126. doi: 10.1021/acs.jctc.9b00735. Epub 2019 Oct 9. J Chem Theory Comput. 2019. PMID: 31553611 Free article.

8

Integral-Direct and Parallel Implementation of the CCSD(T) Method: Algorithmic Developments and Large-Scale Applications.

Gyevi-Nagy L, Kállay M, Nagy PR. Gyevi-Nagy L, et al. Among authors: nagy pr. J Chem Theory Comput. 2020 Jan 14;16(1):366-384. doi: 10.1021/acs.jctc.9b00957. Epub 2019 Dec 12. J Chem Theory Comput. 2020. PMID: 31774675 Free article.

9

The MRCC program system: Accurate quantum chemistry from water to proteins.

Kállay M, Nagy PR, Mester D, Rolik Z, Samu G, Csontos J, Csóka J, Szabó PB, Gyevi-Nagy L, Hégely B, Ladjánszki I, Szegedy L, Ladóczki B, Petrov K, Farkas M, Mezei PD, Ganyecz Á. Kállay M, et al. Among authors: nagy pr. J Chem Phys. 2020 Feb 21;152(7):074107. doi: 10.1063/1.5142048. J Chem Phys. 2020. PMID: 32087669

10

Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications.

Gyevi-Nagy L, Kállay M, Nagy PR. Gyevi-Nagy L, et al. Among authors: nagy pr. J Chem Theory Comput. 2021 Feb 9;17(2):860-878. doi: 10.1021/acs.jctc.0c01077. Epub 2021 Jan 5. J Chem Theory Comput. 2021. PMID: 33400527 Free PMC article.

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