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NWChem
ASCIIMath4Wiki: <asciimath>15^2 + 10 = sqrt55225</asciimath>
Cite/Refbase: [1]
pchart4mw: INCOMPATIBLE WITH ASCIIMathWiki (I think I may have fixed that, Huub)
0 <asciimath>1/(1+exp(1+a))</asciimath>
Preface
Documentation
- REDIRECT Release66:Quantum_Mechanical_Methods
Geometry Optimization (minimization & transition state search)
Hybrid Calculations with ONIOM
Combined quantum and molecular mechanics (QM/MM)
Electron Transfer Calculations with ET
Dynamical Nucleation Theory Monte Carlo
Controlling NWChem with Python
Examples of geometries using symmetry
References
- ↑ Valiev, M.; Bylaska, E.J.; Govind, N.; Kowalski, K.; Straatsma, T.P.; Van Dam, H.J.J.; Wang, D.; Nieplocha, J.; Apra, E.; Windus, T.L.; de Jong, W.A. (2010). "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations". Computer Physics Communications 181: 1477-1489. doi:10.1016/j.cpc.2010.04.018. ISSN 0010-4655.