From owner-chemistry@ccl.net Wed Feb 1 20:08:00 2012 From: "Wibe Albert de Jong bert.dejong^-^pnnl.gov" To: CCL Subject: CCL:G: Announcing release of NWChem 6.1 open-source software Message-Id: <-46224-120201173740-18909-q7bE1r+KtjrN1hYXltcRvg.@.server.ccl.net> X-Original-From: "Wibe Albert de Jong" Date: Wed, 1 Feb 2012 17:37:38 -0500 Sent to CCL by: "Wibe Albert de Jong" [bert.dejong*pnnl.gov] Dear CCL-ers, NWChem 6.1 has been released and can be downloaded from http://www.nwchem-sw.org/index.php/Download . An overview of the changes in this new version is listed below. With kind regards, NWChem developers. NWChem 6.1 is released with the latest Global Arrays Toolkit (GA-5.1) providing tuned and additional platform support. New functionality ----------------- High accuracy New Activespace non-iterative methods New improved Equation-of-Motion solvers for excited states Restart capabilities added Improved iterative performance Gaussian basis DFT & TDDFT New density functionals (LC-wPBE,LC-wPBEh,BHLYP) Analytical Hessians for open-shell systems Core states with TDDFT TDDFT with scalar ZORA Finite nucleus ZORA calculations Proper restart for Davidson procedure in TDDFT Spin-density initialization DFT in general Quadratic-convergence DFT DFT-D3 implementation Extension of SMEAR directive controlling Sz Plane-wave DFT and dynamics Unit cell geometry optimization Meta-dynamics plane wave module WHAM method plane wave module Hybrid DFT Exchange HSE plane wave New DFT functionals (need a list here) Spin-density initialization DFT in general Auto-restart CPMD Automatic generation of g(r) CPMD Born-Oppenheimer MD Parallel I/O for large processor counts k-point parallelization String method PAW/PSPW/Band integration Full PSPW Pseudopotential set Properties (Para)magnetic NMR with scalar ZORA (experimental) Electric field gradients with scalar ZORA (Z4) Optical rotation Raman spectra Range separated functionals with NMR properties Plane-wave EFG (experimental) ESP for spherical basis sets Molecular Dynamics Multiple ensemble MD Input Support for all space groups CAR reader PDB reader XYZ reader Other New implementation CCCA All basis sets from the Basis Set Exchange (http://bse.pnl.gov) Dihedral constraints for optimizations Various new QM/MM features Embedding charges via bq_charges file (format: Bq x y z charge) Expanded python scripting functionality Documentation Extensive How To Install and Compile Expanded Users Documentation with examples Expanded Developers Documentation Complex simulation tutorials Bug fixes COSMO Rsolve now consistent with standard implementations ROHF Gradients Rys-roots hondo integrals for properties for high angular momenta Origin independence of NMR calculations with COSMO and Bq charges DFT + D (dispersion) fixes with ECPs SR and SO-ZORA calculations can now be performed with fragment guesses Reduced memory footprint with Bq gradient Proper handling of ECP core in initial guess Performance improvement CPHF Avoiding zero length arrays for 1 electron calculations Constrained DFT the code tests for valid atoms Fixed xc_active parameter in the runtime database Reduced the output from the Mulliken analysis in the property module Use of ga_initialize_ltd to address memory management problems BSSE code now always uses sensible masses Fixed logic of ATOM directive in prepare module Fixed basis set input trying to close an undefined file unit number Fixed an uninitialized variable problem in the VS98 correlation functional Fixed a problem with not creating a GA if no electrons exist in a spin-channel movecs_print_anal Fixed density functionals handling small and even slightly negative densities Fixed a file name dimension to avoid truncation Proper handling of combinations of AO and fitting basis sets (such a mixing Cartesian and Spherical Harmonics) Removed Fortran STOP statements from the integral code Added an extra check on Z-matrix lines to trap instances where the same atom is referred to twice Fixed the memory usage of the direct MP2