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| pes_generators [2025/02/11 14:23] – rauhut | pes_generators [2025/02/11 14:31] (current) – rauhut |
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| === Options === | === Options === |
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| * **''DIPOLE''=//n//** Allows to switch between the different dipole surface calculations. ''DIPOLE=0'' switches off all dipole calculations. ''DIPOLE=1'' (this is the default) computes the dipole surfaces at the Hartree Fock level of theory, and therefore does not increase the computation time of electronic structure theory. ''DIPOLE=2'' switches on the dipole surfaces at the full level of theory, therefore ''%%CPHF,1%%'' is required. This effectively doubles the computation time for surface calculations. | * **''DIPOLE''=//n//** Allows to switch between the different dipole surface calculations. ''DIPOLE=0'' switches off all dipole calculations. ''DIPOLE=1'' (this is the default) computes the dipole surfaces at the Hartree Fock level of theory, and therefore does not increase the computation time of the electronic structure calculations. ''DIPOLE=2'' switches on the dipole surfaces at the full level of theory, therefore ''%%CPHF,1%%'' is required. This effectively doubles the computation time for surface calculations. |
| * **''NDIMDIP''=//n//** This denotes the term after which the $n$-body expansion of the dipole surfaces is truncated. The default is set to 3. Note that ''NDIMDIP'' has to be lower or equal to ''NDIM''. | * **''NDIMDIP''=//n//** This denotes the term after which the $n$-body expansion of the dipole surfaces is truncated. The default is set to 3. Note that ''NDIMDIP'' has to be lower or equal to ''NDIM''. |
| * **''NDIMPOL''=//n//** This variable denotes the term after which the $n$-body expansion of the polarizability tensor surfaces is truncated. The default is set to 0. Note that ''NDIMPOL'' has to be lower or equal to ''NDIM'' and must be smaller than 4. Note that currently only Hartree-Fock and MP2 polarizabilities are supported, which requires the ''POLARI'' keyword in the respective programs. Besides that, the frozen core approximation cannot yet be employed within the calculation of MP2 polarizabilities. | * **''NDIMPOL''=//n//** This variable denotes the term after which the $n$-body expansion of the polarizability tensor surfaces is truncated. The default is set to 0. Note that ''NDIMPOL'' has to be lower or equal to ''NDIM'' and must be smaller than 4. Note that currently only Hartree-Fock and MP2 polarizabilities are supported, which requires the ''POLARI'' keyword in the respective programs. Besides that, the frozen core approximation cannot yet be employed within the calculation of MP2 polarizabilities. |