Sept 30, 2017 R2 Public Release

New public release with:

  • OpenMP threaded RI-MP2 energy (#31)
    • To build the OpenMP threaded RI-MP2 energy code set GMS_OPENMP flag to true in install.info and Makefile after running config. Also set the RIMP2_OPENMP flag to true in install.info after running config.
    • Sample test inputs can be found in the $GMS_DIR/tests/openmp/parallel folder.
  • OpenMP threaded EFP Charge-Transfer (#2)
    • To build the OpenMP threaded EFP Charge-Transfer code set EFP_OPENMP to true in install.info after running config.
  • OpenMP threaded MAKEFP (#35)
    • To build the OpenMP threaded MAKEFP code set MAKEFP_OPENMP to true in install.info after running config.
  • QMC-EFMO interface between QMCPACK and GAMESS (#36)

Along with a few minor fixes:

  • Address issue with SP shells for 2- and 3- center ERI in LIBCCHEM (#29)
  • Address issue with multi-pole moment calculations when running in parallel (#25)

Platform updates:

  • Added support for GNU compilers up to version 7.2 (Linux, OSX)

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