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

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Semiempirical double-hybrid density functional with improved description of long-range correlation.

Autor: Benighaus T; Department of Chemistry, University of California, and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA., DiStasio RA Jr, Lochan RC, Chai JD, Head-Gordon M

Publikováno v: The journal of physical chemistry. A [J Phys Chem A] 2008 Mar 27; Vol. 112 (12), pp. 2702-12. Date of Electronic Publication: 2008 Mar 05.

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

Autor: Lochan RC; Department of Chemistry, University of California, Berkeley, California 94720, Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 and Q-Chem, Inc., Pittsburgh, Pennsylvania 15213., Shao Y; Department of Chemistry, University of California, Berkeley, California 94720, Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 and Q-Chem, Inc., Pittsburgh, Pennsylvania 15213., Head-Gordon M; Department of Chemistry, University of California, Berkeley, California 94720, Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 and Q-Chem, Inc., Pittsburgh, Pennsylvania 15213.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2007 May; Vol. 3 (3), pp. 988-1003.