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 install.info 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/create-install-info.py (requires Python 3 and jinja2 module).
  • cd $GMS_DIR
  • in/create-install.info.py --help
    • Simplest build example: linux64 target, gfortran 4.8.5, use built in GAMESS BLAS library, use sockets for DDI communication:
      • bin/create-install-info.py --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