Difference between revisions of "ORCA"
| (8 intermediate revisions by the same user not shown) | |||
| Line 1: | Line 1: | ||
[[Category:Software]][[Category:Chemistry]][[Category:Structure]] | [[Category:Software]][[Category:Chemistry]][[Category:Structure]] | ||
{|<!--CONFIGURATION: REQUIRED--> | {|<!--CONFIGURATION: REQUIRED--> | ||
| − | |{{#vardefine:app| | + | |{{#vardefine:app|orca}} |
| − | |{{#vardefine:url|https:// | + | |{{#vardefine:url|https://www.kofo.mpg.de/en/research/services/orca}} |
<!--CONFIGURATION: OPTIONAL (|1}} means it's ON)--> | <!--CONFIGURATION: OPTIONAL (|1}} means it's ON)--> | ||
|{{#vardefine:conf|}} <!--CONFIGURATION--> | |{{#vardefine:conf|}} <!--CONFIGURATION--> | ||
| − | |{{#vardefine:exe|}} <!--ADDITIONAL INFO--> | + | |{{#vardefine:exe|1}} <!--ADDITIONAL INFO--> |
| − | |{{#vardefine:job|}} <!--JOB SCRIPTS--> | + | |{{#vardefine:job|1}} <!--JOB SCRIPTS--> |
|{{#vardefine:policy|}} <!--POLICY--> | |{{#vardefine:policy|}} <!--POLICY--> | ||
|{{#vardefine:testing|}} <!--PROFILING--> | |{{#vardefine:testing|}} <!--PROFILING--> | ||
| Line 18: | Line 18: | ||
{{App_Description|app={{#var:app}}|url={{#var:url}}|name={{#var:app}}}}|}} | {{App_Description|app={{#var:app}}|url={{#var:url}}|name={{#var:app}}}}|}} | ||
| − | + | ORCA is an ab initio quantum chemistry program package for modern electronic structure methods including density functional theory, many-body perturbation, coupled cluster, multireference methods, and semi-empirical quantum chemistry methods. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties. The program ORCA is developed in Frank Neese group, with contributions from many current and former coworkers and several collaborating groups. The binaries of ORCA are available free of charge for academic users for a variety of platforms. ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects. | |
<!--Modules--> | <!--Modules--> | ||
| Line 31: | Line 31: | ||
<!--Run--> | <!--Run--> | ||
{{#if: {{#var: exe}}|==Additional Information== | {{#if: {{#var: exe}}|==Additional Information== | ||
| + | Questions about running ORCA or electronic structure methods in general should be addressed to Ajith | ||
| + | Perera through the UFIT Support System Main Page | ||
| + | |}} | ||
| − | |||
| − | |||
| − | |||
<!--Job Scripts--> | <!--Job Scripts--> | ||
{{#if: {{#var: job}}|==Job Script Examples== | {{#if: {{#var: job}}|==Job Script Examples== | ||
See the [[{{PAGENAME}}_Job_Scripts]] page for {{#var: app}} Job script examples. | See the [[{{PAGENAME}}_Job_Scripts]] page for {{#var: app}} Job script examples. | ||
| + | |||
|}} | |}} | ||
| − | <!--Policy-- | + | <!--Policy-- |
{{#if: {{#var: policy}}|==Usage Policy== | {{#if: {{#var: policy}}|==Usage Policy== | ||
| Line 59: | Line 60: | ||
WRITE_CITATION_HERE | WRITE_CITATION_HERE | ||
| − | + | The ORCA quantum chemistry program package, Frank Neese, Fran Wennmohs, Christoph Riplinger, J. Chem. Phys., 152, 224108 (2020). | |
|}} | |}} | ||
<!--Installation--> | <!--Installation--> | ||
Latest revision as of 14:03, 2 April 2024
Description
ORCA is an ab initio quantum chemistry program package for modern electronic structure methods including density functional theory, many-body perturbation, coupled cluster, multireference methods, and semi-empirical quantum chemistry methods. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties. The program ORCA is developed in Frank Neese group, with contributions from many current and former coworkers and several collaborating groups. The binaries of ORCA are available free of charge for academic users for a variety of platforms. ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects.
Environment Modules
Run module spider orca to find out what environment modules are available for this application.
System Variables
- HPC_ORCA_DIR - installation directory
Additional Information
Questions about running ORCA or electronic structure methods in general should be addressed to Ajith Perera through the UFIT Support System Main Page
Job Script Examples
See the ORCA_Job_Scripts page for orca Job script examples.