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32 lines
822 B
Markdown
32 lines
822 B
Markdown
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# CCSD in spin orbitals and spatial orbitals
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CCSD and CCSD(T) in spin orbitals for open and closed shell systems.
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CCSD and CCSD(T) in spatial orbitals for closed shell systems.
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## Calculations
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The program will automatically choose the version in spin or spatial orbitals
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To run the general program:
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```
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qp run ccsd
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```
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Nevertheless, you can enforce the run in spin orbitals with
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```
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qp run ccsd_spin_orb
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```
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## Settings
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The settings can be changed with:
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```
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qp set utils_cc cc_#param #val
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```
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For more informations on the settings, look at the module utils_cc and its documentation.
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## Org files
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The org files are stored in the directory org in order to avoid overwriting on user changes.
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The org files can be modified, to export the change to the source code, run
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```
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./TANGLE_org_mode.sh and
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mv *.irp.f ../.
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```
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