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

Autor: Kristina D. Closser, Trilisa M. Perrine, Tamar Stein, Vitaly A. Rassolov, Roberto Peverati, Alexander Prociuk, William A. Goddard, Barry D. Dunietz, Henry F. Schaefer, Ilya Kaliman, Sina Yeganeh, Martin Head-Gordon, Ben Albrecht, Mark A. Watson, Donald G. Truhlar, Joseph E. Subotnik, Dmytro Kosenkov, Andreas Klamt, Andrew Behn, Caroline M. Krauter, Zhengting Gan, Jia Deng, Bernard R. Brooks, Darragh P. O’Neill, Yan Zhao, David Casanova, Arieh Warshel, Christopher J. Cramer, John M. Herbert, Richard G. Edgar, Yu-Chuan Su, Simon A. Maurer, Andrew T. B. Gilbert, Joseph Gomes, C. David Sherrill, Eric Neuscamman, Michael Wormit, Ethan Alguire, Ryan P. Steele, Yousung Jung, David W. Small, Keith V. Lawler, Eric J. Sundstrom, Tao Wang, Edward G. Hohenstein, Jae-Hoon Kim, Phil Klunzinger, Andreas Dreuw, Paul R. Horn, Alexander J. Sodt, Dirk R. Rehn, Tomasz Kuś, Shaama Mallikarjun Sharada, Ryan M. Richard, Xing Zhang, Roberto Olivares-Amaya, Jan Wenzel, Chao-Ping Hsu, David Stück, Joerg Kussmann, Brian J. Austin, Andreas W. Hauser, Narbe Mardirossian, Leslie Vogt, Debashree Ghosh, Emil Proynov, John Parkhill, Ksenia B. Bravaya, Magnus W. D. Hanson-Heine, Alán Aspuru-Guzik, Young Min Rhee, Zhi-Qiang You, WanZhen Liang, Arie Landau, An Ghysels, Rollin A. King, Jie Liu, Hainam Do, Deborah L. Crittenden, Kirill Khistyaev, Peter Gill, Thomas R. Furlani, Daniel S. Lambrecht, Oleg A. Vydrov, Sandeep Sharma, Lyudmila V. Slipchenko, Shervin Fatehi, Kai Brandhorst, Fenglai Liu, Christopher F. Williams, Yves A. Bernard, Jihan Kim, Laszlo Fusti-Molnar, Shane R. Yost, Xintian Feng, Evgeny Epifanovsky, Troy Van Voorhis, Philipp H. P. Harbach, Alec F. White, Shawn T. Brown, Alex J. W. Thom, Xin Xu, Eric J. Berquist, Rohini C. Lochan, Alexis T. Bell, Thomas-C. Jagau, Adèle D. Laurent, Ester Livshits, Jun Yang, Michael W. Schmidt, H. Lee Woodcock, Steven R. Gwaltney, Roi Baer, Garnet Kin-Lic Chan, Dmitry Zuev, Zachary C. Holden, Vitalii Vanovschi, Takashi Tsuchimochi, Nicholas J. Russ, Aleksandr V. Marenich, Adrian W. Lange, Yihan Shao, C. Melania Oana, Anthony D. Dutoi, Robert A. DiStasio, Leif D. Jacobson, Jing Kong, Yunqing Chen, Michael Diedenhofen, Anna Golubeva-Zadorozhnaya, Mary A. Rohrdanz, Warren J. Hehre, Arne Luenser, Prashant Uday Manohar, Ka Un Lao, Nicholas J. Mayhall, Rustam Z. Khaliullin, Edina Rosta, Samuel F. Manzer, Tim Kowalczyk, Sergey V. Levchenko, Nicholas A. Besley, Benjamin Kaduk, Shan-Ping Mao, Matthew Goldey, Daniel M. Chipman, Anna I. Krylov, Mark S. Gordon, Igor Ying Zhang, Jeng-Da Chai, Siu Hung Chien, Hyunjun Ji, Gregory J. O. Beran, Ching Yeh Lin, Paul M. Zimmerman, Christian Ochsenfeld, Chun-Min Chang

Publikováno v: Molecular Physics
Molecular Physics, Taylor & Francis, 2015, 113 (2), pp.184-215. ⟨10.1080/00268976.2014.952696⟩
Molecular Physics, 2015, 113 (2), pp.184-215. ⟨10.1080/00268976.2014.952696⟩

International audience; 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 func

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2f75cd1e172dcdd5c91da214bd4a8cb7
https://hal.archives-ouvertes.fr/hal-01389004

Radial quadrature for multiexponential integrands

Autor: Peter Gill, Siu-Hung Chien

Publikováno v: Journal of Computational Chemistry. 24:732-740

We introduce a Gaussian quadrature, based on the polynomials that are orthogonal with respect to the weight function ln2x on the interval [0, 1], which is suitable for the evaluation of radial integrals. The quadrature is exact if the non-Jacobian pa

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::52e9850fb8d0e7f387a25e7cb147ebf8
https://doi.org/10.1002/jcc.10211

Experimental and Theoretical Studies of the VUV Photoionization of Chloropropylene Oxide

Autor: Siu-Hung Chien and, Guohua Wu, Fei Qi, Shuqin Yu, Fuyi Liu, and Luisi Sheng, Chengxiang Li, Hui Gao, Wai-Kee Li, Yunwu Zhang

Publikováno v: The Journal of Physical Chemistry A. 105:2973-2979

The photoionization and dissociative photoionization of chloropropylene oxide have been studied both experimentally and theoretically. In experiments, photoionization efficiency spectra for ions C3H5O+, CHO+, C2H4+, C2H3+, C2H2+, CH3+, and CH2OH+ wer

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d275a8162095fe3dab501aeedd8a4128
https://doi.org/10.1021/jp0027546

Thermochemistry of Hydrochlorofluorosilanes: A Gaussian-3 Study

Autor: N. L. Ma, Wai-Kee Li, Siu-Hung Chien

Publikováno v: The Journal of Physical Chemistry A. 104:11398-11402

A high-level theoretical study on the thermochemistry of hydrochlorofluorosilanes has been carried out using the Gaussian-3 (G3), and its computationally less expensive variant G3(MP2), methods. In this paper, we report the heats of formation of 15 s

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8e497e8c6c88b8753fa4b6a10fb67036
https://doi.org/10.1021/jp0022499

Thermochemistry of hydrochlorofluoromethanes revisited: a theoretical study with the Gaussian-3 (G3) procedure

Autor: Ngai Ling Ma, Kai-Chung Lau, Wai-Kee Li, Siu-Hung Chien

Publikováno v: Chemical Physics Letters. 311:275-280

The heats of formation (Δ f H ), ionization energies (IEs), proton affinities (PAs) and acidities of hydrochlorofluoromethanes (HCFMs) are calculated using the newly developed Gaussian-3 (G3) procedure, using MP2/6-31G(d) geometries and zero-point e

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::449a1f90450d99ac52f726b3365a4c5a
https://doi.org/10.1016/s0009-2614(99)00794-0