Net Laboratory for Computational Chemistry

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Compuational engines you plan to use:

5 ecf2.5 Effective Hamiltonian Crystal Field method for calculating electronic structure and lower excitations of transition metal complexes. To learn more follow the link.
7 MOLCRYST1.0 calculating structure, thermodynamics, and phonon spectra of molecular crystals with use of atom-atomic potentials. To know more follow the link.
10 bf2002 somewhat improved BF
11 Catal1.0 Effective Hamiltonian program to calculate catalytic complexes of transition metals with a molecule undergoing chemical transformation. To learn more follow the link.
21 ecf-big Effective Hamiltonian Crystal Field method for calculating electronic structure and lower excitations of transition metal complexes. To learn more follow the link.
22 bfscf1.0 semiempirical package allowing scf and geminal wave functions for electronic groups
23 ehcf-sindo1 Effective crystal field as combined with SINDO1 semiempirics
24 ecfmm0.1 a hybride Molecular Mechanics - Effective Crystal Field program for transition metal complexes
25 GEOMO80 Good old GEOMO
27 MagAixTic effective crystal field theory extended to calculate magnetic interactions in polynuclear transition metal complexes. To know more follow the link.
30 MOLCRYST4.0 calculating structure, thermodynamics, and phonon spectra of molecular crystals with use of atom-atomic potentials. To know more follow the link.
31 bfecf bfecf
32 mult O(N)-scaling method for organic molecules, hydrogen bonded systems and nontransition element complexes based on geminals and multipoles. To learn more follow the link.
33 bf00 older version of bf allows for pert corrections

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© A.L. Tchougreeff, 1999. All rights reserved.
Version: March 11, 1999.