Net Laboratory for Computational Chemistry

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Compuational engines you plan to use:

5 ecf2.5 ecf - Effective Hamiltonian Crystal Field method for calculating electronic structure and lower excitations of transition metal complexes. Publication.
7 MOLCRYST1.0 MOLCRYST - Calculating structure, thermodynamics, and phonon spectra of molecular crystals with use of atom-atomic potentials. Publication.
10 bf2002 somewhat improved BF
11 Catal1.0 Catal - Effective Hamiltonian program to calculate catalytic complexes of transition metals with a molecule undergoing chemical transformation. Publication.
21 ecf-big ecf - Effective Hamiltonian Crystal Field method for calculating electronic structure and lower excitations of transition metal complexes. Publication.
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 MagAîxTic - Effective crystal field theory extended to calculate magnetic interactions in polynuclear transition metal complexes. Publication.
30 MOLCRYST4.0 MOLCRYST - Calculating structure, thermodynamics, and phonon spectra of molecular crystals with use of atom-atomic potentials. Publication.
31 bfecf bfecf
32 mult mult - O(N)-scaling method for organic molecules, hydrogen bonded systems and nontransition element complexes based on geminals and multipoles. Publication.
33 bf00 older version of bf allows for pert corrections
34 adamas0.1 adamas - Geminal and multipole based program for carbon allotropes giving energy, electronic structure and elasticity properties.

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