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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 <i>ab initio</i> methods. It can also treat environmental and relativistic effects. | ||
== Licensing == <!--T:2--> | == Licensing == <!--T:2--> | ||
If you wish to use prebuilt ORCA executables: | 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 | # Once the registration is complete, you will get a <b>second email</b> stating that the "<i>registration for ORCA download and usage has been completed</i>". | ||
# [[Technical support | Contact us]] requesting access to ORCA with a copy of the | # [[Technical support | Contact us]] requesting access to ORCA with a copy of the <b>second email</b>. | ||
== ORCA versions == <!--T:21--> | == ORCA versions == <!--T:21--> | ||
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To load version 5.0.4, use | To load version 5.0.4, use | ||
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To load version 4.2.1, use | To load version 4.2.1, use | ||
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module load gcc/7.3.0 | module load gcc/7.3.0 | ||
eb OpenMPI-3.1.2-GCC-7.3.0.eb --try-software-version=3.1.4 | eb OpenMPI-3.1.2-GCC-7.3.0.eb --try-software-version=3.1.4 | ||
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 our clusters. | 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. | ||