nano-qmflows
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Introduction
nano-qmflows
Theory
Tutorials
Introduction to the Tutorials
Derivative coupling calculation
Absorption Spectrum
Distribute Absorption Spectrum
Library Documentation
Command line interface
CP2K Interface
Derivative Couplings
Molecular Orbitals
Integrals
Workflows
nano-qmflows
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Welcome to nano-qmflows’s documentation!
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Welcome to nano-qmflows’s documentation!
¶
Contents:
Introduction
nano-qmflows
Installation
Advantages and Limitations
Interface to Pyxaid
Overview
Theory
Nonadiabatic coupling matrix
Nonadiabatic coupling algorithm implementation
Tutorials
Introduction to the Tutorials
Known Issues
Reporting a bug or requesting a feature
Derivative coupling calculation
Preparing the input
Setting up the calculation
Merging the chunks and recalculating the couplings
Restarting a Job
Reporting a bug or requesting a feature
Absorption Spectrum
Reporting a bug or requesting a feature
Distribute Absorption Spectrum
Reporting a bug or requesting a feature
Library Documentation
Command line interface
Running a workflow
Workflows distribution
CP2K Interface
Derivative Couplings
Molecular Orbitals
Integrals
Workflows
Indices and tables
¶
Index
Module Index
Search Page
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