Aug 02, 2018 R2 Public Release

New public release with:

  • New Michigan State University Coupled-Cluster Theory Methods: CCSD3A/CCT3
    • You must run config and answer "yes" to the CCSD3A/CCT3 build question.
    • CCTYP (works for both RHF and ROHF references)
      • CCSD3A
        • CC calculation with singles, doubles, and active-space triples, designated as CCSDt. When all orbitals in the MO basis are set to be active, CCSDt becomes full CCSDT. See $CCINP.
      • CCT3
        • In addition to CCSDt (see CCTYP=CCSD3A), compute the CC(t;3) noniterative energy correction due to the missing triples not captured by CCSDt.
    • See $GMS_DIR/tests/cc/cc-ccsd3a-*.inp and $GMS_DIR/tests/cc/cc-cct3-*.inp for example input files.
    • More information is provided in INPUTS.DOC
  • New Minnesota Density Functionals: MN12/MN15
    • Available for ground-state energy and gradients.
    • Available for excited-state energy.
    • DFTTYP
      • MN12-L
      • MN12-SX
      • MN15
      • MN15-L

Along with a few minor fixes:

  • Chunking I/O was added to locpol.src to address large DAF files during MAKEFP runs. (#61)
  • Minimize OMP warnings (#67)
  • Fixed DGEMM handing in efpaul.src

Software related changes:

  • Added doxygen config file for developers (requires doxygen v.1.8.15+).
    • cd $GMS_DIR
    • doxygen Doxyfile
  • Cavium ThunderX2 (ARM64) support through aarch64 conditionals during compilation.
    • Uses linux64 target. Conditionals within build scripts will pick up on presence of aarch64 architecture.
  • Running make after successfully creating an will now create the 'object' directory if it does not already exist.
  • Added gfortran 5.5 support in config.
  • Changed the maximum number of SMP procs (affects 'sockets' builds of GAMESS)
  • Build alternative to config or compall is provided in $GMS_DIR/bin/ (requires Python 3 and jinja2 module).
    • cd $GMS_DIR
    • in/ --help
      • Simplest build example: linux64 target, gfortran 4.8.5, use built in GAMESS BLAS library, use sockets for DDI communication:
        • bin/ --fortran_version=4.8.5
        • make ddi
        • make -j `nproc`
  • Alternative to $GMS_DIR/rungms provided in $GMS_DIR/machines/xeon_phi/rungms.interactive
    • Copy into your $GMS_DIR
    • Edit target in rungms.interactive
    • Use rungms.interactive as you would rungms
  • Improved BLAS handling in LIBCCHEM

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