[ol7_developer_EPEL] OpenMolcas-19.11-1.el7.x86_64

OpenMolcas is a quantum chemistry software package developed by
scientists and intended to be used by scientists. It includes programs
to apply many different electronic structure methods to chemical
systems, but its key feature is the multiconfigurational approach,
with methods like CASSCF and CASPT2.

OpenMolcas is not a fork or reimplementation of Molcas, it is a large
part of the Molcas codebase that has been released as free and
open-source software (FOSS) under the Lesser GNU Public License
(LGPL). Some parts of Molcas remain under a different license by
decision of their authors (or impossibility to reach them), and are
therefore not included in OpenMolcas.

Filelist (Show Changelog) (Show related packages)

• /

  • etc

    • profile.d

      • OpenMolcas.csh

      • OpenMolcas.sh

  • usr

    • bin

      • pymolcas

    • lib64

      • OpenMolcas

        • .molcashome

        • .molcasversion

        • CONTRIBUTORS.md

        • LICENSE

        • basis_library

          • 3-21G

          • 4-31G

          • 6-311Gpp

          • 6-31G

          • 6-31Gp

          • 6-31Gpp

          • 60-MWB-OPT

          • ANO-DK3

          • ANO-L

          • ANO-MB

          • ANO-ORCA

          • ANO-RCC

          • ANO-RCC.README

          • ANO-S

          • ANO-XS

          • AUG-CC-PV5Z

          • AUG-CC-PV6Z

          • AUG-CC-PVDZ

          • AUG-CC-PVQZ

          • AUG-CC-PVTZ

          • AUG-PC-0

          • AUG-PC-1

          • AUG-PC-2

          • AUG-PC-3

          • AUG-PC-4

          • CC-PV5Z

          • CC-PV5Z-DK

          • CC-PVDZ

          • CC-PVDZ-DK

          • CC-PVQZ

          • CC-PVQZ-DK

          • CC-PVTZ

          • CC-PVTZ-DK

          • CC-PWCV5Z-DK

          • CC-PWCVQZ-DK

          • CC-PWCVTZ-DK

          • DEF2-SVP

          • DEF2-TZVP

          • DEF2-TZVPP

          • DZ

          • DZP

          • ECP

          • ECP.DOLG

          • ECP.EFT

          • ECP.HAY-WADT

          • ECP.HW

          • ECP.PETERSON

          • ECP.STOLL

          • ECP.TOUL

          • MG3S

          • MUONIC

          • NB

          • PC-0

          • PC-1

          • PC-2

          • PC-3

          • PC-4

          • POL

          • QRPLIB

          • RAF-R

          • RYDBERG

          • SARC2-QZVP-DKH

          • STO-3G

          • SVP

          • TOULBAS

          • TZ

          • TZP

          • TZVP

          • basis.tbl

          • basistype.tbl

          • c_Basis

            • DEF-SVP

            • DEF-TZVP

            • SVP

            • TZVP

            • basis.tbl

          • j_Basis

            • 60-MWB-OPT

            • DEF-SVP

            • DEF-SV_P_

            • SV

            • SVP

            • TZP

            • TZVP

            • basis.tbl

            • basistype.tbl

            • trans.tbl

          • jk_Basis

            • CC-PVTZ

          • trans.tbl

        • bin

          • alaska.exe

          • averd.exe

          • caspt2.exe

          • casvb.exe

          • ccsdt.exe

          • chcc.exe

          • cht3.exe

          • cpf.exe

          • dynamix.exe

          • espf.exe

          • expbas.exe

          • extf.exe

          • ffpt.exe

          • gateway.exe

          • genano.exe

          • guessorb.exe

          • guga.exe

          • gugaci.exe

          • gugadrt.exe

          • last_energy.exe

          • localisation.exe

          • loprop.exe

          • mbpt2.exe

          • mckinley.exe

          • mclr.exe

          • mcpdft.exe

          • motra.exe

          • mpprop.exe

          • mrci.exe

          • numerical_gradient.exe

          • parnell.exe

          • poly_aniso.exe

          • qmstat.exe

          • quater.exe

          • rasscf.exe

          • rassi.exe

          • rpa.exe

          • scf.exe

          • seward.exe

          • single_aniso.exe

          • slapaf.exe

          • surfacehop.exe

          • vibrot.exe

        • data

          • MolGUI.prgm

          • abdata

          • alaska.prgm

          • averd.prgm

          • banner.txt

          • caspt2.prgm

          • casvb.prgm

          • ccsdt.prgm

          • chcc.prgm

          • check.prgm

          • cht3.prgm

          • cpf.prgm

          • dmrgscf.prgm

          • dynamix.prgm

          • espf.prgm

          • expbas.prgm

          • extf.prgm

          • ffpt.prgm

          • gateway.prgm

          • genano.prgm

          • global.prgm

          • guessorb.prgm

          • guga.prgm

          • gugaci.prgm

          • gugadrt.prgm

          • info.txt

          • inporb_files.prgm

          • inputs.tpl

          • keyword.db

          • keyword.xml

          • last_energy.prgm

          • localisation.prgm

          • loprop.prgm

          • mbpt2.prgm

          • mckinley.prgm

          • mclr.prgm

          • mcpdft.prgm

          • modalias.txt

          • motra.prgm

          • mpprop.prgm

          • mpssi.prgm

          • mrci.prgm

          • nevpt2.prgm

          • numerical_gradient.prgm

          • poly_aniso.prgm

          • qmstat.prgm

          • quater.prgm

          • rasscf.prgm

          • rassi.prgm

          • rcodes.txt

          • rpa.prgm

          • rysrw

          • scf.prgm

          • seward.prgm

          • single_aniso.prgm

          • slapaf.prgm

          • surfacehop.prgm

          • symmetrize.prgm

          • vibrot.prgm

          • wfa.prgm

        • doc

        • lib

          • libmolcas.so

        • molcas.rte

        • python

          • abstract_flow.py

          • abstract_flow.pyc

          • abstract_flow.pyo

          • check_test.py

          • check_test.pyc

          • check_test.pyo

          • emil_grammar.py

          • emil_grammar.pyc

          • emil_grammar.pyo

          • emil_parse.py

          • emil_parse.pyc

          • emil_parse.pyo

          • molcas_aux.py

          • molcas_aux.pyc

          • molcas_aux.pyo

          • molcas_wrapper.py

          • molcas_wrapper.pyc

          • molcas_wrapper.pyo

          • python_parse.py

          • python_parse.pyc

          • python_parse.pyo

          • simpleeval.py

          • simpleeval.pyc

          • simpleeval.pyo

          • tee.py

          • tee.pyc

          • tee.pyo

        • sbin

          • help_basis

          • help_doc

    • share

      • doc

        • OpenMolcas-19.11

          • CONTRIBUTORS.md

      • licenses

        • OpenMolcas-19.11

          • LICENSE