# Main Page

### From NWChem

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'''Quantum Mechanical Theories''' | '''Quantum Mechanical Theories''' | ||

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**[[SCF|Hartree-Fock or Self-consistent Field]] | **[[SCF|Hartree-Fock or Self-consistent Field]] | ||

**[[DFT|Density Functional Theory (DFT) for Molecules]] | **[[DFT|Density Functional Theory (DFT) for Molecules]] |

## Revision as of 16:16, 9 August 2010

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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

**Quantum Mechanical Theories**

- Hartree-Fock or Self-consistent Field
- Density Functional Theory (DFT) for Molecules
- Plane-Wave Density Functional Theory (plane-wave DFT)
- Excited-State Calculations (CIS, TDHF, TDDFT)
- Relativistic All-electron Approximations
- Tensor Contraction Engine Module: CI, MBPT, and CC
- MP2
- Multiconfiguration SCF
- Selected CI
- Coupled Cluster Calculations

Geometry Optimization (minimization & transition state search)

Hybrid Calculations with ONIOM

Combined quantum and molecular mechanics (QM/MM)

Hessians & Vibrational Frequencies

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.