NWChem Plugin

Features & Capabilities

Hartree-Fock (HF), Density-Functional Theory (DFT), time-dependent DFT, Møller-Plesset perturbation theory (MP2) and Coupled Cluster calculations (CCSD and CCSD(T)). Total energy, charge density, structural, electronic, optical and thermodynamic properties at different levels of approximation.

Summary

NWChem provides accurate computation of mo¬lecular properties: electronic structure, bond lengths, bond angles, electric, vibrational, optical (IR, RAMAN, UV-Vis spectra) and other properties, as well as ener¬getics (transition states and barriers) along a reaction pathway. NWChem allows scientists to work at vari¬ous levels of theory including HF, DFT, TD-DFT, MP2, CCSD and CCSD(T) and uses a large variety of basis sets and effective core potentials. Molecular dynamics calculations are also possible, enabling simulation of dynamic phenomena as well as performance of con-formational searches.

NWChem technology is well suited for problems in gas phase chemistry, exploring chemical reactivity in areas such as homogeneous catalysis. Moreover, NWChem is capable of simulating solvent effects via the COSMO model.

NWChem offers the capability to study excited (sin¬glet and triplet) states using RPA and Tamm-Danconff approximations and compute CD spectra. Finally, NWChem can benefit from the TRANSITION STATE LOCATOR in order to localize transition states using Linear / Quadratic Synchronous Transit (LST/QST) or Nudged Elastic Bands (NEB) techniques.

References

1. M. Valiev, E. J. Bylaska, N. Govind, K. Kowalski, T. P. Straatsma, H. J. J. van Dam, D. Wang, J. Nieplocha, E. Apra, T. L. Windus, W. A. de Jong, “NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations” Comput. Phys. Commun. 181, 1477 (2010)