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Release notes   

The current version of the public release of deMon2k is: 5.0




License   

Academic license

To obtain the source code of the deMon2k program is necessary to sign a license agreement. License agreements must be signed by people responsible for their own research groups. For further information please contact Dr. Patrizia Calaminici (emails: pcalamin at cinvestav.mx and calaminicipatrizia at gmail.com). The academic license is free of charge.

Non-academic license

Non-academic users have to pay a license fee in order to obtain the deMon2k source code. Please, contact Dr. Dennis Salahub (email: dennis.salahub at ucalgary.ca) for further details.




Source code   

You need a valid login and password to download the deMon2k source code. To obtain your login you have to sign and submit a license agreement. For details see the License section of this web page.

If you have got your login and password already, please click on the button below to download the source code.




Binary versions   

Binary versions of deMon2k can be downloaded for evaluation and testing of the program. They are compiled for a specific target platform (CPU, operating system) and have no restrictions concerning the functionality of the program. However, the size of the systems you can calculate with the binary versions is restricted to the following limits:

To ensure the usability of the binary versions on as many platforms as possible no extensive optimization flags were used for the compilation. Also, the executables are in general not linked with optimized mathematical libraries. Therefore, the performence of a binary version is considerable less than what can be achieved by compiling and tuning the program for a given platform.

You do not need to sign a license agreement to obtain a binary version of deMon2k. Please, click on the button below to download a binary version.

Some examples with input and output files can be downloaded seperately.




Basis set files   

The deMon2k program is shipped with database files (BASIS, AUXIS, ECPS, MCPS) containing basis sets. auxiliary function sets, effective core potentials and model core potentials, respectively. The latest versions of these database files can be downloaded from the following list.

Basisset file:   

The database files contain currently the following sets:

  1. BASIS (database file for basis sets)

    Basis set Elements Description
    DZV H, C Double zeta basis set for saturation only
    DZVP H-Xe LDA double zeta polarization basis set [1]
    DZVP2 Be-F, Al-Ar, Sc-Zn Modified DZVP basis set [1]
    DZVP GGA H-Xe GGA double zeta polarization basis set [2]
    TZVP H, Li, C-F, Si-Cl LDA optimized triple zeta polarization basis set [1]
    TZVP GGA Sc-Cu GGA optimized triple zeta polarization basis set [2]
    TZVP-FIP1 H, C-F, S, Cl TZVP with field-induced polarization [3]
    TZVP-FIP2 H, C-F, S, Cl for alpha, beta (FIP1) and gamma (FIP2) calculations [4]
    EPR-III H-F EPR basis set [5]
    IGLO-II H, Li, B-F, Si NMR basis set [6]
    IGLO-III H, B-F, Si, Cr, Fe NMR basis set [7]
    STO-3G H-Ar STO-3G basis set for testing only
    SAD H, C-F Sadlej FIP basis set [8]
    LIC H-Ne Lie-Clementi basis set [8]
    WACHTERS Sc-Cu Wachters basis set without f functions [9]
    DZ-ANO H-Zn Double zeta ANO basis set from Roos [10]
    ECP|SD Ne,Ar,Sc-Zn,Kr,Y-Cd,Xe,La-Rn,Ac-Lr Hartree-Fock ECPs from Stuttgart-Dresden [11]
    RECP|SD Li-F,Na-Cl,K-Br,Rb-Sr,In-I,Cs-Ba,Au-Hg Relativistic ECPs from Stuttgart-Dresden [11]
    QECP|SD B-Ne,Al-Ca,Zn-Rn,Ac-Lr Quasirelativistic ECPs from Stuttgart-Dresden [11]
    ECP|HW K-Cu Hartree-Fock ECP basis set [12-15]
    LANL2DZ H,Li-Ne
    ECP|LANL2DZ Na-Kr
    QECP|HW Rb-Ag, Cs-La, Hf-Au Quasirelativistic Hartree-Fock ECP basis set [12-15]
    QECP|LANL2DZ Rb-La, Hf-Au, Pb-Bi, U-Pu
    MCP|LK B-Ne,P-Ar,Sc-Zn,Kr-Cd,Sb,Xe,Hf-Hg,Rn Model core potential basis set [16-18]
    RMCP|LK B-Ne,P-Ar,Sc-Zn,Kr-Cd,Sb,Xe,Hf-Hg,Rn Scalar-relativistic model core potential basis sets [16-18]
    [1] N. Godbout, D.R. Salahub, J. Andzelm, E. Wimmer, Can. J. Phys. 70, 560 (1992).
    [2] P. Calaminici, F. Janetzko, A.M. Koster, R. Mejia-Olvera, B.A. Zuniga-Gutierrez, J. Chem. Phys. 126, 044108 (2007); R. Mejia-Olvera, Licenciatura Thesis, CINVESTAV, Mexico (2005); A.M. Köster, P. Calaminici, Z. Gómez, U. Reveles, Density Functional Calculation of Transition Metal Clusters, (R.G. Parr Festschrift), K. Sen (ed.), World Scientific Publishing New Jersey 2002, p. 1439-1475.
    [3] J. Guan, P. Duffy, J.T. Carter, D.P. Chong, K.C. Casida, M.E. Casida, M. Wrinn, J. Chem. Phys. 98, 4753 (1993).
    [4] P. Calaminici, K. Jug, and A.M. Köster, J. Chem. Phys. 109, 7756 (1998).
    [5] N. Rega, M. Cossi, V. Barone, J. Chem. Phys. 105, .11060 (1996).
    [6] S. Huzinaga, J. Chem. Phys. 42, 1293 (1965).
    [7] A.J. Sadlej, Collection Czech. Chem. Commun. 53, 1995 (1988).
    [8] G.C. Lie, E. Clementi, J. Chem. Phys. 60, 1275 (1974).
    [9] A.J.H. Wachters, J. Chem. Phys. 52, 1033 (1970).
    [10] P.-O. Widmark, B.J. Persson, B.O. Roos, Theor. Chim. Acta 79, 419 (1991).
    [11] http://www.tc.uni-koeln.de/PP/index.en.html
    [12] P.J. Hay, W.R. Wadt, J. Chem. Phys. 82, 270 (1985).
    [13] W.R. Wadt, P.J. Hay, J. Chem. Phys. 82, 284 (1985).
    [14] P.J. Hay, W.R. Wadt, J. Chem. Phys. 82, 299 (1985).
    [15] http://www.emsl.pnl.gov/forms/basisform.html
    [16] C. C. Lovallo, Ph. D. Thesis, University of Alberta (2003).
    [17] C. C. Lovallo, M. Klobukowski, Int. J. Quant. Chem. 90, 1099 (2002).
    [18] C. C. Lovallo, M. Klobukowski, J. Comp. Chem. 24, 1009 (2003).

  2. AUXIS (database file for auxiliary function sets)

    Auxiliary function set Elements Description
    A2 H-Kr [1]
    [1] N. Godbout, D.R. Salahub, J. Andzelm, E. Wimmer, Can. J. Phys. 70, 560 (1992).

  3. ECPS (database file for effective core potentials)

    Effective core potential Elements Description
    ECP|SD Ne,Ar,Sc-Zn,Kr,Y-Cd,Xe,La-Rn,Ac-Lr Hartree-Fock ECPs from Stuttgart-Dresden [1]
    RECP|SD Li-F,Na-Cl,K-Br,Rb-Sr,In-I,Cs-Ba,Au-Hg Relativistic ECPs from Stuttgart-Dresden[1]
    QECP|SD B-Ne,Al-Ca,Zn-Rn,Ac-Lr Quasirelativistic ECPs from Stuttgart-Dresden[1]
    ECP|LANL2DZ Na-Kr Hartree-Fock ECPs from Los Alamos National Laboratory[2-5]
    QECP|LANL2DZ Rb-La, Hf-Au, Pb-Bi, U-Pu Quasirelativistic Hartree-Fock ECPs from Los Alamos National Laboratory[2-5]
    [1] http://www.tc.uni-koeln.de/PP/index.en.html
    [2] P.J. Hay, W.R. Wadt, J. Chem. Phys. 82, 270 (1985).
    [3] W.R. Wadt, P.J. Hay, J. Chem. Phys. 82, 284 (1985).
    [4] P.J. Hay, W.R. Wadt, J. Chem. Phys. 82, 299 (1985).
    [5] http://www.emsl.pnl.gov/forms/basisform.html


  4. MCPS (database file for model core potentials)

    Model core potential Elements Description
    MCP|LK B-Ne,P-Ar,Sc-Zn,Kr-Cd,Sb,Xe,Hf-Hg,Rn Model core potentials [1-3]
    RMCP|LK B-Ne,P-Ar,Sc-Zn,Kr-Cd,Sb,Xe,Hf-Hg,Rn Scalar-Relativistic model core potentials [1-3]
    [1] C. C. Lovallo, Ph. D. Thesis, University of Alberta (2003).
    [2] C. C. Lovallo, M. Klobukowski, Int. J. Quant. Chem. 90, 1099 (2002).
    [3] C. C. Lovallo, M. Klobukowski, J. Comp. Chem. 24, 1009 (2003).


Test sets   

Some examples containing input and output files can be downloaded here. Please be aware that because of numerical differences in different hardware/software environments the results can be slightly different compared with the example output files.




  Last Update: 27 April 2018 Webmaster