Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Autor: Shao, Y, Gan, Z, Epifanovsky, E, Gilbert, ATB, Wormit, M, Kussmann, J, Lange, AW, Behn, A, Deng, J, Feng, X, Ghosh, D, Goldey, M, Horn, PR, Jacobson, LD, Kaliman, I, Khaliullin, RZ, Kus̈, T, Landau, A, Liu, J, Proynov, EI, Rhee, YM, Richard, RM, Rohrdanz, MA, Steele, RP, Sundstrom, EJ, Woodcock, HL, Zimmerman, PM, Zuev, D, Albrecht, B, Alguire, E, Austin, B, Beran, GJO, Bernard, YA, Berquist, E, Brandhorst, K, Bravaya, KB, Brown, ST, Casanova, D, Chang, CM, Chen, Y, Chien, SH, Closser, KD, Crittenden, DL, Diedenhofen, M, Distasio, RA, Do, H, Dutoi, AD, Edgar, RG, Fatehi, S, Fusti-Molnar, L, Ghysels, A, Golubeva-Zadorozhnaya, A, Gomes, J, Hanson-Heine, MWD, Harbach, PHP, Hauser, AW, Hohenstein, EG, Holden, ZC, Jagau, TC, Ji, H, Kaduk, B, Khistyaev, K, Kim, J, King, RA, Klunzinger, P, Kosenkov, D, Kowalczyk, T, Krauter, CM, Lao, KU, Laurent, AD, Lawler, KV, Levchenko, SV, Lin, CY, Liu, F, Livshits, E, Lochan, RC, Luenser, A, Manohar, P, Manzer, SF, Mao, SP, Mardirossian, N, Marenich, AV, Maurer, SA, Mayhall, NJ, Neuscamman, E, Oana, CM, Olivares-Amaya, R, Oneill, DP, Parkhill, JA, Perrine, TM, Peverati, R, Prociuk, A, Rehn, DR, Rosta, E, Russ, NJ, Sharada, SM, Sharma, S, Small, DW, Sodt, A

Publikováno v: Molecular Physics, vol 113, iss 2

A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods an

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::42d721b79ca0a5bc0cba329d5fd5c92e
https://escholarship.org/uc/item/9wn3w79b

Ultrafast internal conversion and photochromism in gas-phase salicylideneaniline.

Autor: Silfies MC; Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York 11794, USA., Mehmood A; Department of Chemistry, Stony Brook University, Stony Brook, New York 11794, USA.; Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794, USA., Kowzan G; Department of Chemistry, Stony Brook University, Stony Brook, New York 11794, USA.; Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University in Toruń, ul. Grudziadzka 5, 87-100 Toruń, Poland., Hohenstein EG; QC Ware Corporation, Palo Alto, California 94301, USA., Levine BG; Department of Chemistry, Stony Brook University, Stony Brook, New York 11794, USA.; Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794, USA., Allison TK; Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York 11794, USA.; Department of Chemistry, Stony Brook University, Stony Brook, New York 11794, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2023 Sep 14; Vol. 159 (10).

TeraChem protocol buffers (TCPB): Accelerating QM and QM/MM simulations with a client-server model.

Autor: Cruzeiro VWD; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA., Wang Y; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA., Pieri E; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA., Hohenstein EG; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA., Martínez TJ; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2023 Jan 28; Vol. 158 (4), pp. 044801.

Rank-reduced coupled-cluster. III. Tensor hypercontraction of the doubles amplitudes.

Autor: Hohenstein EG; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA., Fales BS; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA., Parrish RM; QC Ware Corporation, Palo Alto, California 94303, USA., Martínez TJ; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2022 Feb 07; Vol. 156 (5), pp. 054102.

Predictions of Pre-edge Features in Time-Resolved Near-Edge X-ray Absorption Fine Structure Spectroscopy from Hole-Hole Tamm-Dancoff-Approximated Density Functional Theory.

Autor: Hohenstein EG; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States.; SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States., Yu JK; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States.; SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States.; Biophysics Program, Stanford University, Stanford, California 94305, United States., Bannwarth C; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States.; SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States., List NH; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States.; SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States., Paul AC; Department of Chemistry, Norwegian University of Science and Technology, NTNU, 7491 Trondheim, Norway., Folkestad SD; Department of Chemistry, Norwegian University of Science and Technology, NTNU, 7491 Trondheim, Norway., Koch H; Department of Chemistry, Norwegian University of Science and Technology, NTNU, 7491 Trondheim, Norway.; Scuola Normale Superiore, Piazza dei Cavaleri 7, 56126 Pisa, Italy., Martínez TJ; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States.; SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2021 Nov 09; Vol. 17 (11), pp. 7120-7133. Date of Electronic Publication: 2021 Oct 08.