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NWChem 6.5

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NWChem team is pleased to announce the 6.5 release of NWChem suite of computational chemistry codes. We would like to express our sincere thanks to all the authors and contributors who made this release possible. This release includes several new powerful capabilities.

  • Analytical TDDFT gradients. Developers: Niri Govind, Huub van Dam, Daniel Silverstein (Jensen Group, Penn State University). D.W. Silverstein, N. Govind, H.J.J. van Dam, L. Jensen, “Simulating One-Photon Absorption and Resonance Raman Scattering Spectra Using Analytical Excited State Energy Gradients within Time-Dependent Density Functional Theory,” J. Chem. Theory Comput. 9, 5490 (2013). DOI: 10.1021/ct4007772
  • Analytical COSMO gradients. Developers: Huub van Dam.
  • Enhanced handling of COSMO parameters. Developers: Marat Valiev.
  • SMD (Solvation Model Based on Density) Models. Developers: Alek Marenich (Truhlar/Cramer Group, University of Minnesota), Niri Govind
  • VEM state-specific solvation model. Developers: Alek Marenich (Truhlar/Cramer Group, University of Minnesota), Niri Govind.
  • Analytical 2nd derivatives for Becke97 style XC functionals. Developers: Tobias Risthaus (University of Bonn).
  • Open and closed-shell CPHF. Developers: Fredy Aquino (Schatz Group, Northwestern University), Jochen Autschbach (SUNY, Buffalo). F. W. Aquino, G. C. Schatz, "Time-Dependent Density Functional Methods for Raman Spectra in Open-Shell Systems", J. Phys. Chem. A 118 (2014) 517-525.
  • Exchange-hole dipole moment method (XDM). Developers: Alberto Otero de la Roza (National Institute for Nanotechnology, NRC), Edoardo Apra.
  • Calculation of transition densities for excited-states. Developers: Niri Govind.
  • Complete list of exchange-correlation functionals within planewave DFT. Developers: Huub van Dam, Eric Bylaska.
  • SCS method for MP2/CCSD. Developers: Massimo Malagoli (Penguin Computing).
  • Improved stability of in-core (a.k.a no I/O) MP2. Developers: Edoardo Apra.
  • Accurate calculation of Electron Affinities (EA) and Ionization Potentials (IP) with equation-of-motion coupled-cluster theory (IP/EA-EOMCCSD). Developers: Kiran Bhaskaran Nair (Mark Jarrell, Juana Moreno, William Shelton Groups, LSU), Karol Kowalski. Kiran Bhaskaran-Nair, K. Kowalski, J. Moreno, M. Jarrell, W.A. Shelton, “Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C60 and C70,” J. Chem. Phys. 141, 074304 (2014).
  • Enabling non-iterative CCSD(T) and CR-EOMCCSD(T) calculations with large tiles (new parallel algorithm based on the sliced representation of multi-dimensional tensors). Developers: Karol Kowalski.
  • new TCE 4-index transformation for RHF/ROHF references. Developers: Karol Kowalski.
  • Intel MIC port for the TCE CCSD(T) module. Developers: Edoardo Apra, Michael Klemm (Intel), Karol Kowalski.
  • Reducing memory requirements in beta-hyperpolarizability linear response CCSD method. Developers: Karol Kowalski
  • Performance optimizaton of spin-adapted CCSD implementation for closed-shell systems. Developers: Victor Anisimov (National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign), Edoardo Apra.
  • Temperature accelerated molecular dynamics (TAMD). Developers: Ying Chen (Weare Group, UCSD), Eric Bylaska.
  • Added equation input to TAMD and Metadynamics. This allows the user the freedom to define unique collective variables in free energy simulations. Developers: Eric Bylaska.
  • Frozen Phonon in BAND. Developers: Eric Bylaska
  • 2d surface geometry optimizations. Developers: Eric Bylaska
  • Interface to FEFF6L. Developers: Eric Bylaska
  • FMM implementation of ion-electron interactions in AIMD/MM. Developers: Eric Bylaska
  • Constant temperature and pressure Metropolis Monte-Carlo (beta) added to PSPW.
  • Ability to assign different basis sets based on on atom name in QM/MM calculations. Developers: Marat Valiev.
  • Complete handling of space groups. Developers: Eric Bylaska.
  • Mingw32 port for Windows 32-bit environments. Developer: Edoardo Apra.