MRCC: Difference between revisions
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==Introduction== | ==Introduction== | ||
[https://www.mrcc.hu/index.php MRCC] is a suite of ab initio and density functional quantum chemistry programs for high-accuracy electronic structure calculations developed and maintained by the quantum chemistry research group at the Department of Physical Chemistry and Materials Science, TU Budapest. Its special feature, the use of automated programming tools enabled the development of tensor manipulation routines which are independent of the number of indices of the corresponding tensors, thus significantly simplifying the general implementation of quantum chemical methods. Applying the automated tools of the program several quantum chemistry models and techniques of high complexity have been implemented so far including arbitrary single-reference coupled-cluster (CC) and configuration interaction (CI) methods, multi-reference CC approaches, CC and CI energy derivatives and response functions, arbitrary perturbative CC approaches. Many features of the package are also available with relativistic Hamiltonians allowing for accurate calculations on heavy element systems. The developed cost-reduction techniques and local correlation approaches also enable high-precision calculations for medium-sized and large molecules. | |||
==License limitations== | ==License limitations== | ||
The Alliance has signed a license agreement with Prof. Dr. Mihaly Kallay who acts for the developers of the MRCC Software. | |||
In order to use the current installed version on the Alliance systems, each user must agree to certain conditions. Please contact support with a copy of the following statement: | |||
1) I will use MRCC only for academic research. | |||
2) I will not copy the MRCC software, nor make it available to anyone else. | |||
3) I will properly acknowledge original papers related to MRCC and to the Alliance in my | |||
publications, for more details: https://www.mrcc.hu/index.php/citation | |||
4) I understand that the agreement for using MRCC can be terminated by one of the | |||
parties: MRCC developers or the Alliance. | |||
5) I will notify the Alliance of any change in the above acknowledgement. | |||
==Module== | ==Module== | ||
==Examples and job scripts== | ==Examples and job scripts== | ||
Revision as of 16:32, 22 April 2024
This is not a complete article: This is a draft, a work in progress that is intended to be published into an article, which may or may not be ready for inclusion in the main wiki. It should not necessarily be considered factual or authoritative.
Introduction
MRCC is a suite of ab initio and density functional quantum chemistry programs for high-accuracy electronic structure calculations developed and maintained by the quantum chemistry research group at the Department of Physical Chemistry and Materials Science, TU Budapest. Its special feature, the use of automated programming tools enabled the development of tensor manipulation routines which are independent of the number of indices of the corresponding tensors, thus significantly simplifying the general implementation of quantum chemical methods. Applying the automated tools of the program several quantum chemistry models and techniques of high complexity have been implemented so far including arbitrary single-reference coupled-cluster (CC) and configuration interaction (CI) methods, multi-reference CC approaches, CC and CI energy derivatives and response functions, arbitrary perturbative CC approaches. Many features of the package are also available with relativistic Hamiltonians allowing for accurate calculations on heavy element systems. The developed cost-reduction techniques and local correlation approaches also enable high-precision calculations for medium-sized and large molecules.
License limitations
The Alliance has signed a license agreement with Prof. Dr. Mihaly Kallay who acts for the developers of the MRCC Software.
In order to use the current installed version on the Alliance systems, each user must agree to certain conditions. Please contact support with a copy of the following statement:
1) I will use MRCC only for academic research. 2) I will not copy the MRCC software, nor make it available to anyone else. 3) I will properly acknowledge original papers related to MRCC and to the Alliance in my publications, for more details: https://www.mrcc.hu/index.php/citation 4) I understand that the agreement for using MRCC can be terminated by one of the parties: MRCC developers or the Alliance. 5) I will notify the Alliance of any change in the above acknowledgement.