152
5 Complex Reactive Applications: A Forward Look to Open Science
single processor mainframes to multiprocessor high-performance compute (HPC)
platforms.
1
The libraries of ab initio electronic structure packages are numerous and a list of
the most popular of them (together with a short description and some references) can
be found on the web like in Ref. [17]:
NB-MCTDH [74] a multiconfigurational time-dependent Hartree program
(MCTDH) for calculating bound states of a generalized N-body system including
non-Born–Oppenheimer treatments.
MOLCAS [75] an ab initio quantum chemistry package for the multiconfigurational calculation of the electronic structure of molecules consisting of atoms from
most of the periodic table with applications typically connected with the treatment
of highly degenerate states (www.molcas.org).
MOLPRO [76] a system of ab initio quantum chemistry programs for molecular electronic structure calculations aimed at performing highly accurate computations by an extensive treatment of the electronic correlation problem through
multiconfiguration-reference CI, coupled cluster and associated methods.
GAMESS-US [77] an ab initio electronic structure molecular quantum chemistry package that calculates potential energy values for moderately large molecular
systems using direct and parallel techniques on appropriate hardware.
GAUSSIAN [78] a quantum chemistry package to calculate potential energy values for moderately large molecular systems performed using direct and parallel
techniques on appropriate hardware.
NWChem [79] a highly scalable package for large scientific computational chemistry problems making efficient use of available parallel computing resources (from
high-performance parallel supercomputers to conventional workstation clusters) to
handle biomolecules, nanostructures, solid state using quantum and classical (in all
combinations) approaches.
TURBOMOLE [80] a package designed for robust and fast quantum chemical
applications performing ground state (Hartree–Fock, DFT, MP2, and CCSD(T)) and
excited state (full RPA, TDDFT, CIS(D), CC2, ADC(2), …) calculations at different
levels. The package carries out also geometry optimizations, transition state searches,
molecular dynamics calculations, various properties and spectra (IR, UV/Vis, Raman,
and CD) determination. It adopts parallel version of coded fast and reliable approximations.
ORCA [81] a flexible, efficient and computational chemistry easy-to-use general
purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. The package makes use of a wide variety of standard
quantum chemical treatments ranging from semiempirical techniques to DFT and
single- and multireference correlated ab initio methods including environmental and
1 High-performance computing (HPC) refers presently to machines exhibiting performances at the
level of exascale based on massive parallel computing. Typically, HPC technologies require large
investments for their establishing, specialized staff for their management, and highly skilled programmers for the exploitation of their performances.
5 Complex Reactive Applications: A Forward Look to Open Science
single processor mainframes to multiprocessor high-performance compute (HPC)
platforms.
1
The libraries of ab initio electronic structure packages are numerous and a list of
the most popular of them (together with a short description and some references) can
be found on the web like in Ref. [17]:
NB-MCTDH [74] a multiconfigurational time-dependent Hartree program
(MCTDH) for calculating bound states of a generalized N-body system including
non-Born–Oppenheimer treatments.
MOLCAS [75] an ab initio quantum chemistry package for the multiconfigurational calculation of the electronic structure of molecules consisting of atoms from
most of the periodic table with applications typically connected with the treatment
of highly degenerate states (www.molcas.org).
MOLPRO [76] a system of ab initio quantum chemistry programs for molecular electronic structure calculations aimed at performing highly accurate computations by an extensive treatment of the electronic correlation problem through
multiconfiguration-reference CI, coupled cluster and associated methods.
GAMESS-US [77] an ab initio electronic structure molecular quantum chemistry package that calculates potential energy values for moderately large molecular
systems using direct and parallel techniques on appropriate hardware.
GAUSSIAN [78] a quantum chemistry package to calculate potential energy values for moderately large molecular systems performed using direct and parallel
techniques on appropriate hardware.
NWChem [79] a highly scalable package for large scientific computational chemistry problems making efficient use of available parallel computing resources (from
high-performance parallel supercomputers to conventional workstation clusters) to
handle biomolecules, nanostructures, solid state using quantum and classical (in all
combinations) approaches.
TURBOMOLE [80] a package designed for robust and fast quantum chemical
applications performing ground state (Hartree–Fock, DFT, MP2, and CCSD(T)) and
excited state (full RPA, TDDFT, CIS(D), CC2, ADC(2), …) calculations at different
levels. The package carries out also geometry optimizations, transition state searches,
molecular dynamics calculations, various properties and spectra (IR, UV/Vis, Raman,
and CD) determination. It adopts parallel version of coded fast and reliable approximations.
ORCA [81] a flexible, efficient and computational chemistry easy-to-use general
purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. The package makes use of a wide variety of standard
quantum chemical treatments ranging from semiempirical techniques to DFT and
single- and multireference correlated ab initio methods including environmental and
1 High-performance computing (HPC) refers presently to machines exhibiting performances at the
level of exascale based on massive parallel computing. Typically, HPC technologies require large
investments for their establishing, specialized staff for their management, and highly skilled programmers for the exploitation of their performances.