![Author ORCID: We display the ORCID iD icon alongside authors names on our website to acknowledge that the ORCiD has been authenticated when entered by the user. To view the users ORCiD record click the icon. [opens in a new tab]](https://chemrxiv.org/engage/assets/public/chemrxiv/images/logos/orcid.png)
Abstract
We present an implementation for the calculation of molecular response properties using the ADC/ISR approach up to third order. For second order ADC(2), a memory-efficient ansatz avoiding the storage of double excitation amplitudes is investigated. We compare the performance of different numerical algorithms for the solution of the underlying response equations for ADC(2) and show that this memory-efficient ansatz strongly improves the convergence behavior for the investigated algorithms. All routines are implemented in an open-source Python library.
Supplementary weblinks
Title
Python library for solving response expressions with ADC
Description
Open-source Python library with building blocks for solving arbitrary response equations based on ADC.
Actions
View 
