IR SPect
Lorenzo Cupellini, Sandro Jurinovich and Benedetta Mennucci
Python tool to extract frequencies and IR/Raman intensities from Gaussian calculations and to compute the IR spectra.
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EXAT - EXcitonic Analysis Tool
EXAT is Copyright (C) 2014-2017 S. Jurinovich, L. Cupellini, C.A. Guido, and B. Mennucci
Python tool to compute the excitonic properties of a multichromophoric system and to simulate absorption and circular dichroism spectra.
System Requirements:
The program has been tested with the following configuration on linux systems:
python version 2.6.8 and 2.7.2
numpy version 1.8.1 and 1.9.1
scipy version 0.15.1 (*)
matplotlib version 1.4.2 (*)(**)
(*) Only needed to run spectrum.py
(**) Only needed for live spectrum plotting
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NTOBuilder
Lorenzo Cupellini, Stefano Caprasecca, Ciro Guido, and Benedetta Mennucci
Python tool to compute NTO orbitals and related metrics from Gaussian chk files.
This tool can compute NTOs from any excited-state method that gives transition density matrices (e.g. EOM-CCSD).
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AUTOCORR
Lorenzo Cupellini, Lucas Viani, and Benedetta Mennucci
Python tool to compute autocorrelation functions from time series data.
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SPECDEN
Lorenzo Cupellini, Lucas Viani, and Benedetta Mennucci
Python tool to compute spectral densities from autocorrelation functions, and the corresponding vibronic spectrum.
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POLCHAT
POLCHAT is Copyright (C) 2014, 2015 S.Caprasecca, C.Curutchet, S.Jurinovich and B.Mennucci.
Fortran90 tool to derive atomic partial charges, in the MK scheme, consistent with atomic polarisations in the induced-dipole approach.
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