MRCC: Difference between revisions
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==Introduction== | ==Introduction== <!--T:1--> | ||
[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. | <!--T:2--> | ||
[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== <!--T:3--> | ||
<!--T:4--> | |||
The Alliance has signed a license agreement with Prof. Dr. Mihaly Kallay who acts for the developers of the MRCC Software. | The Alliance has signed a license agreement with Prof. Dr. Mihaly Kallay who acts for the developers of the MRCC Software. | ||
<!--T:5--> | |||
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: | 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: | ||
<!--T:6--> | |||
1) I will use MRCC only for academic research. | 1) I will use MRCC only for academic research. | ||
<!--T:7--> | |||
2) I will not copy the MRCC software, nor make it available to anyone else. | 2) I will not copy the MRCC software, nor make it available to anyone else. | ||
<!--T:8--> | |||
3) I will properly acknowledge original papers related to MRCC and to the Alliance in my | 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 | publications, for more details: https://www.mrcc.hu/index.php/citation | ||
<!--T:9--> | |||
4) I understand that the agreement for using MRCC can be terminated by one of the | 4) I understand that the agreement for using MRCC can be terminated by one of the | ||
parties: MRCC developers or the Alliance. | parties: MRCC developers or the Alliance. | ||
<!--T:10--> | |||
5) I will notify the Alliance of any change in the above acknowledgement. | 5) I will notify the Alliance of any change in the above acknowledgement. | ||
==Module== | ==Module== <!--T:11--> | ||
<!--T:12--> | |||
The MRCC version from "2023-08-28" is available on all clusters by loading a [[Utiliser des modules/en|module]]: | The MRCC version from "2023-08-28" is available on all clusters by loading a [[Utiliser des modules/en|module]]: | ||
<!--T:13--> | |||
<source lang="bash"> | <source lang="bash"> | ||
module load intel/2023.2.1 openmpi/4.1.5 mrcc/20230828 | module load intel/2023.2.1 openmpi/4.1.5 mrcc/20230828 | ||
</source> | </source> | ||
The module was installed with OpenMP and MPI support. Once | <!--T:14--> | ||
The module was installed with OpenMP and MPI support. Once the module is loaded, you can access all the binaries and the basis. The list of binaries is: | |||
<!--T:15--> | |||
<source lang="bash"> | <source lang="bash"> | ||
[ ~]$ module load intel/2023.2.1 openmpi/4.1.5 mrcc/20230828 | [ ~]$ module load intel/2023.2.1 openmpi/4.1.5 mrcc/20230828 | ||
| Line 41: | Line 53: | ||
</source> | </source> | ||
==Examples and job scripts== | ==Examples and job scripts== <!--T:16--> | ||
<!--T:17--> | |||
Coming soon | Coming soon | ||
==Citations== | ==Citations== <!--T:18--> | ||
As indicated in the license, users are asked to cite the original papers in their publications. For | <!--T:19--> | ||
As indicated in the license, users are asked to cite the original papers in their publications. For more information, please [https://www.mrcc.hu/index.php/citation see this page]. | |||
==Documentation== | ==Documentation== <!--T:20--> | ||
<!--T:21--> | |||
* A detailed documentation about the usage of the program is available on the [https://www.mrcc.hu/index.php/documentation MRCC] website. | * A detailed documentation about the usage of the program is available on the [https://www.mrcc.hu/index.php/documentation MRCC] website. | ||
* Another useful source of information about the program is [https://www.mrcc.hu/index.php/forum MRCC forum]. | * Another useful source of information about the program is [https://www.mrcc.hu/index.php/forum MRCC forum]. | ||
</translate> | </translate> | ||
Latest revision as of 21:08, 8 May 2024
Introduction[edit]
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[edit]
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[edit]
The MRCC version from "2023-08-28" is available on all clusters by loading a module:
module load intel/2023.2.1 openmpi/4.1.5 mrcc/20230828
The module was installed with OpenMP and MPI support. Once the module is loaded, you can access all the binaries and the basis. The list of binaries is:
[ ~]$ module load intel/2023.2.1 openmpi/4.1.5 mrcc/20230828
[ ~]$ ls $EBROOTMRCC/bin/
ccsd cis dmrcc drpa goldstone minp mrcc mulli ovirt qmmod scf_mpi xmrcc
ccsd_mpi dirac_mointegral_export dmrcc_mpi drpa_mpi integ mp2f12 mrcc_mpi orbloc prop scf uccsd xmrcc_mpi
Examples and job scripts[edit]
Coming soon
Citations[edit]
As indicated in the license, users are asked to cite the original papers in their publications. For more information, please see this page.
Documentation[edit]
- A detailed documentation about the usage of the program is available on the MRCC website.
- Another useful source of information about the program is MRCC forum.