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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:

• 100 atoms
• 2000 basis functions
• 2000 auxiliary functions
• Maximum angular momentum for basis functions: 4
• Maximum angular momentum for auxiliary functions: 6
• Maximum angular momentum for ECPS: 5
• Maximum angular momentum for MCPS: 3

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.

The database files contain currently the following sets:

1. BASIS (database file for basis sets)
   
   

   Basis set	Elements	Description
   DZV	H, C	Double basis set for saturation only
   DZVP	H-Xe	LDA double polarization basis set [1]
   DZVP2	Be-F, Al-Ar, Sc-Zn	Modified DZVP basis set [1]
   DZVP GGA	H-Xe	GGA double polarization basis set [2]
   TZVP	H, Li, C-F, Si-Cl	LDA optimized triple polarization basis set [1]
   TZVP GGA	Sc-Cu	GGA optimized triple 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 , (FIP1) and (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 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.