Gaussian is an electronic structure program, used by chemists, chemical engineers, biochemists, physicists and others for research in established and emerging areas of chemical interest. Starting from the basic laws of quantum mechanics, Gaussian predicts the energies, molecular structures, and vibrational frequencies of molecular systems, along with numerous molecular properties derived from these basic computation types. It can be used to study molecules and reactions under a wide range of conditions, including both stable species and compounds which are difficult or impossible to observe experimentally such as short-lived intermediates and transition structures. (Source:

References in zbMATH (referenced in 31 articles )

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  1. Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt, George H. Booth, Sheng Guo, Zhendong Li, Junzi Liu, James McClain, Sandeep Sharma, Sebastian Wouters, Garnet Kin-Lic Chan: The Python-based Simulations of Chemistry Framework (PySCF) (2017) arXiv
  2. Zielesny, Achim: From curve fitting to machine learning. An illustrative guide to scientific data analysis and computational intelligence (2016)
  3. Nance, J.; Kelley, C.T.: A sparse interpolation algorithm for dynamical simulations in computational chemistry (2015)
  4. Zhao, Xuezhuang; Cui, Jianxia; Li, Zucheng; Shang, Zhenfeng; Xu, Xiufang; Xing, Shengkai; Wang, Guichang; Li, Ruifang: Symmetries and fuzzy symmetries of carbon nanotubes (2014)
  5. Arteca, Gustavo A.; Aulló, Josep M.; Tapia, O.: Constructing quantum mechanical models starting from diabatic schemes: quantum states for simulations bond break/formation. I: Feshbach-like quantum states and electronuclear wave functions (2012)
  6. Li, Yun; Xing, Shengkai; Zhao, Xuezhuang; Shang, Zhenfeng; Cai, Zunsheng; Xu, Xiufang; Wang, Guichang; Li, Ruifang: Fuzzy symmetries of two classes of linear polyacene molecules (2011)
  7. Zhao, Xuezhuang; Shang, Zhenfeng; Li, Zucheng; Xu, Xiufang; Wang, Guichang; Li, Ruifang; Li, Yun: Approximate symmetry characteristics using fuzzy-subset theory study for chiral transitions of allene-1,3,-dihalides (2010)
  8. Bacalis, N.C.; Zdetsis, A.D.: Properties of hydrogen terminated silicon nanocrystals via a transferable tight-binding Hamiltonian, based on ab-initio results (2009)
  9. Bielińska-Waż, Dorota; Nowak, Wiesław; Pepłowski, Łukasz; Waż, Piotr; Basak, Subhash C.: Statistical spectroscopy as a tool for the study of molecular similarity (2008)
  10. Bogdan, Diana: Electronic structure and driving forces in $\alpha $-cyclodextrin:butylparaben inclusion complexes (2008)
  11. Zhao, Xuezhuang; Shang, Zhenfeng; Li, Zucheng; Sun, Hongwei; Chen, Lan; Wang, Guichang; Xu, Xiufang; Li, Ruifang; Pan, Yinming: The fuzzy symmetries for linear tri-atomic B$\cdots$A$\cdots$C$\cdots$ dynamic systems (2008)
  12. Zhao, Xuezhuang; Shang, Zhengfeng; Wang, Guichang; Xu, Xiufang; Li, Ruifang; Pan, Yinming; Li, Zucheng: Fuzzy space periodic symmetries for polyynes and their cyano-compounds (2008)
  13. Zhao, Xuezhuang; Wang, Guichang; Xu, Xiufang; Pan, Yinming; Li, Ruifang; Shang, Zhengfeng; Li, Zucheng: The fuzzy D$_6h$-symmetries of azines molecules and their molecular orbitals (2008)
  14. Barrault, M.; Cancès, E.; Hager, W.W.; Le Bris, C.: Multilevel domain decomposition for electronic structure calculations (2007)
  15. Fukuda, Mituhiro; Braams, Bastiaan J.; Nakata, Maho; Overton, Michael L.; Percus, Jerome K.; Yamashita, Makoto; Zhao, Zhengji: Large-scale semidefinite programs in electronic structure calculation (2007)
  16. Xu, Xiufang; Wang, Guichang; Zhao, Xuezhuang; Pan, Yinming; Liang, Yunxiao; Shang, Zhenfeng: Fuzzy symmetries for linear molecules and their molecular orbitals (2007)
  17. Yamada, Kenta; Koga, Nobuaki: Theoretical analysis of intramolecular interaction (2007)
  18. Zhao, Xuezhuang; Xu, Xiufang; Wang, Guichang; Pan, Yinming; Shang, Zhenfeng; Li, Ruifang: The fuzzy D2h-symmetries of ethylene tetra-halide molecules and their molecular orbitals (2007)
  19. Cancès, Éric; Galicher, Hervé; Lewin, Mathieu: Computing electronic structures: a new multiconfiguration approach for excited states (2006)
  20. Haskopoulos, Anastasios; Maroulis, George: Interaction dipole moment in Rg -- Xe (Rg = He, Ne, Ar, and Kr) heterodiatoms from conventional ab initio and density functional theory calculations (2006)

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