What question did this study set out to answer?

Provide an overview of theoretical and computational capabilities added to the ORCA electronic structure package in version 4.0 since its 2012 release description.

July 17, 2017Wiley Interdisciplinary Reviews Computational Molecular Science

Software update: the ORCA program system, version 4.0

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Provide an overview of theoretical and computational capabilities added to the ORCA electronic structure package in version 4.0 since its 2012 release description.
Documented algorithmic additions and software architecture enhancements developed for ORCA between 2012 and the release of version 4.0.
Categorized new program functionalities across ab initio electronic structure methods, density functional theory, and general quantum chemistry modeling.
Integrated expanded ab initio electronic structure methods and modernized density functional theory routines into the version 4.0 package.
Enhanced computational workflows and broadened the range of quantum chemical simulations supported relative to the original 2012 release.

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Implication

Software update reports new computational capabilities in the ORCA 4.0 quantum chemistry package, highlighting expanded electronic structure methods.

Cite This Study

Frank Neese (2017) studied this question.

synapsesocial.com/papers/69d7c74d05ee2ba81dbede56 https://doi.org/10.1002/wcms.1327

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Implication

Software update reports new computational capabilities in the ORCA 4.0 quantum chemistry package, highlighting expanded electronic structure methods.

Software update: the ORCA program system, version 4.0

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Implication

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Software update: the ORCA program system, version 4.0

Key Points

Discussion

Implication

Cite This Study

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