# Main Page

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[[ECP|Effective Core Potentials]] | [[ECP|Effective Core Potentials]] | ||

- | [[ | + | [[Relativistic|Relativistic All-electron Approximations]] |

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

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

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+ | [[Excited-State_Calculations|Excited-State Calculations (CIS, TDHF, TDDFT)]] | ||

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+ | [[NWPW|Plane-Wave Density Functional Theory (plane-wave DFT)]] | ||

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+ | [[TCE|Tensor Contraction Engine Module: CI, MBPT, and CC]] | ||

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+ | [[MP2|MP2]] | ||

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+ | [[MCSCF|Multiconfiguration SCF]] | ||

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+ | [[SELCI|Selected CI]] | ||

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+ | [[CCSD|Coupled Cluster Calculations]] | ||

[[QMMM|Combined quantum and molecular mechanics (QM/MM)]] | [[QMMM|Combined quantum and molecular mechanics (QM/MM)]] |

## Revision as of 15:06, 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

Relativistic All-electron Approximations

Hartree-Fock or Self-consistent Field

Density Functional Theory (DFT) for Molecules

Excited-State Calculations (CIS, TDHF, TDDFT)

Plane-Wave Density Functional Theory (plane-wave DFT)

Tensor Contraction Engine Module: CI, MBPT, and CC

Combined quantum and molecular mechanics (QM/MM)

Geometry Optimization (minimization & transition state search)

Hybrid Calculations with ONIOM

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.