Blasts from the past. A personal Web presence: 1993-1996.
Author(s)
Rzepa, Henry
Type
Software / Code
Abstract
Fortran source codes written by Henry S. Rzepa
1. LSQ.f performs linear and non-linear least squares analysis for three types of chemical data with options for weighting data using two schemes and providing standard deviations (1σ and 2σ).
1.1 FIT TO EYRING EQUATION FOR ACTIVATION PARAMETERS,
1.2 FIT TO FIRST ORDER RATE EQUATION (ADJUSTABLE INFINITY)
1.3 FIT TO GENERALISED POLYNOMIAL
2. HMO.f performs a Huckel MO calculation for a specified conjugated system.
3. FFT.f and FASTF.f perform a spectral convolution and Fourier transfer to simulate the simple operation of a FT-NMR instrument.
4. HORBS.f calculated the radial and angular components of hydrogen atomic orbitals up to f-functions.
1. LSQ.f performs linear and non-linear least squares analysis for three types of chemical data with options for weighting data using two schemes and providing standard deviations (1σ and 2σ).
1.1 FIT TO EYRING EQUATION FOR ACTIVATION PARAMETERS,
1.2 FIT TO FIRST ORDER RATE EQUATION (ADJUSTABLE INFINITY)
1.3 FIT TO GENERALISED POLYNOMIAL
2. HMO.f performs a Huckel MO calculation for a specified conjugated system.
3. FFT.f and FASTF.f perform a spectral convolution and Fourier transfer to simulate the simple operation of a FT-NMR instrument.
4. HORBS.f calculated the radial and angular components of hydrogen atomic orbitals up to f-functions.
Version
1
Date Issued
2015-06-27
Citation
2015
Copyright Statement
http://creativecommons.org/licenses/by-sa/4.0/legalcode
Subjects
Fortran programs
Analysis of First order rate equations
Least squares fit to Eyring equation