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ORCA: Difference between revisions
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==Introduction== <!--T:1--> | ==Introduction== <!--T:1--> | ||
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. | 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. | ||
== Licensing == <!--T:2--> | == Licensing == <!--T:2--> | ||
If you wish to use | If you wish to use prebuilt ORCA executables: | ||
# You have to register at https://orcaforum.kofo.mpg.de/ | # You have to register at https://orcaforum.kofo.mpg.de/ | ||
# You will receive a first email to verify the email address and activate the account. Follow the instructions in that email. | # You will receive a first email to verify the email address and activate the account. Follow the instructions in that email. | ||
# Once the registration is complete you will get a '''second email''' stating that the "''registration for ORCA download and usage has been completed''". | # Once the registration is complete, you will get a '''second email''' stating that the "''registration for ORCA download and usage has been completed''". | ||
# [[Technical support | Contact us]] requesting access to ORCA with a copy of the '''second email'''. | # [[Technical support | Contact us]] requesting access to ORCA with a copy of the '''second email'''. | ||
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</code> | </code> | ||
== Setting ORCA input | == Setting ORCA input files == <!--T:34--> | ||
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When the building is finished, you can load the custom openmpi using module: | When the building is finished, you can load the custom openmpi using module: | ||
module load openmpi/3.1.4 | module load openmpi/3.1.4 | ||
At this step, one can manually install orca/4.2.0 binaries from the official forum under the home directory after finishing the registration on the official orca forum and being granted access to the orca program on | At this step, one can manually install orca/4.2.0 binaries from the official forum under the home directory after finishing the registration on the official orca forum and being granted access to the orca program on our clusters. | ||
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This is a '''temporary''' fix prior to the official upgrade of openmpi on | This is a '''temporary''' fix prior to the official upgrade of openmpi on our clusters. Please remember to delete the manually installed orca binaries once the official openmpi version is up to date. | ||
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