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Overdia

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Overdia is a free open source code aimed at the definition of diabatic electronic states and the parametrization of Linear Vibronic Coupling (LVC) Hamiltonians from Time-Dependent Density Functional Theory calculations. It can be adopted to describe molecular potential energy surfaces close to conical intersections but it also parameterizes generalized LVC models for  molecular dimers and […]

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FRETTY

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FRETTY computes the excitation energy transfer (EET) rate according to Fermi Golden rule first order perturbation theory. It implements the expression known as Förster resonance energy transfer (FRET) rate. It is written in Fortran 90 apart few routines that are written in Fortran 77. Different models are adopted to compute the electronic coupling: dipolar interaction, […]

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FCclasses

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NEWS 2020: FCclasses 3.0 A completely new release of the code, FCclasses 3.0, written in Fortran 90 by J. Cerezo (UAM, Madrid) and F. Santoro (ICCOM-CNR, Pisa) is almost ready to be released. It can compute the vibronic shapes of different spectroscopies (OPA, EMI, ECD, CPL, MCD, TPA, TPCD, RR) and rate costants of nonadiabatic […]

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Picky v. 3.0

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The interaction energies obtained by Quantum Mechanical (QM) calculations for a number of selected dimer conformations extracted from classical Molecular Dynamics (MD) simulations are used to parameterize inter-molecular force fields, through an iterative automated procedure. The Picky package is a collection of computational tools devised to obtain Quantum Mechanically Derived Force-Fields (QMD-FF) through an automated […]

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Joyce

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An integrated and user-friendly tool for the parameterization of intra-molecular force fields from quantum mechanical data The energy and its first and second geometrical derivatives obtained by Quantum Mechanical (QM) calculations for a number of conformations of a single molecule in its ground- or excited states are used to parameterize intra-molecular force fields, suitable for […]

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