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COLUMBUS Quantum Chemistry Programs

eagle-i ID

http://utsa.eagle-i.net/i/00000135-87e8-75c0-3c2e-1e5380000000

Resource Type

  1. Software

Properties

  1. Resource Description
    "COLUMBUS is a collection of programs for high-level ab initio molecular electronic structure calculations. The programs are designed primarily for extended multi-reference (MR) calculations on electronic ground and excited states of atoms and molecules. A variety of methods, including - MCSCF (multiconfiguration self-consistent field) - MR-CISD (multireference configuration interaction with all single and double excitations), - MR-ACPF (multireference averaged coupled-pair-functional) and - MR-AQCC (multi-reference average quadratic coupled-cluster) are available. An important feature of COLUMBUS is its flexibility. In addition to standard classes of reference wave functions, such as CAS or RAS, calculations can be performed with selected reference configurations. Though the multi-reference aspect of COLUMBUS is emphasized, single-reference calculations can also be carried out very efficiently."
  2. Manufacturer
    Institute for Theoretical Chemistry
  3. Used by
    RCMI Computational Systems Biology Core
  4. Website(s)
    http://www.univie.ac.at/columbus/
  5. Related Technique
    Computational modeling technique
  6. Software license
    Open source software license
 
RDFRDF
 
Provenance Metadata About This Resource Record
  1. workflow state
    Published
  2. contributor
    efleming
  3. created
    2012-02-16T14:45:52.706-06:00
  4. creator
    shoffmann
  5. modified
    2012-08-24T13:31:30.763-05:00

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The eagle-i Consortium is supported by NIH Grant #5U24RR029825-02 / Copyright 2016