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| pes_generators [2025/05/22 09:58] – rauhut | pes_generators [2025/05/22 10:32] (current) – rauhut |
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| * **''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. |
| * * **''NDIMQUAD''=//n//** This variable denotes the term after which the $n$-body expansion of the quadrupole tensor surfaces is truncated. The default is set to 0. Note that ''NDIMQUAD'' has to be lower or equal to ''NDIM'' and must be smaller than 4. | * **''NDIMQUAD''=//n//** This variable denotes the term after which the $n$-body expansion of the quadrupole tensor surfaces is truncated. The default is set to 0. Note that ''NDIMQUAD'' has to be lower or equal to ''NDIM'' and must be smaller than 4. |
| * **''POLYSYM''=//variable//** (=ON Default). Symmetry in the polarizability surfaces differs from symmetry in energy or dipole surfaces and its recognition can be switched on or off. Symmetry is only detected based on geometrical parameters. | * **''POLYSYM''=//variable//** (=ON Default). Symmetry in the polarizability surfaces differs from symmetry in energy or dipole surfaces and its recognition can be switched on or off. Symmetry is only detected based on geometrical parameters. |
| * * **''QUADYSYM''=//variable//** (=ON Default). Symmetry in the quadrupole surfaces differs from symmetry in energy or dipole surfaces and its recognition can be switched on or off. Symmetry is only detected based on geometrical parameters. | * **''QUADYSYM''=//variable//** (=ON Default). Symmetry in the quadrupole surfaces differs from symmetry in energy or dipole surfaces and its recognition can be switched on or off. Symmetry is only detected based on geometrical parameters. |
| * **''VARDIPxDX''=//variable//** (x=1..4) Variable which is used for the $x$ direction of the dipole moment for 1D surfaces. | * **''VARDIPxDX''=//variable//** (x=1..4) Variable which is used for the $x$ direction of the dipole moment for 1D surfaces. |
| * **''VARDIPxDY''=//variable//** (x=1..4) Variable which is used for the $y$ direction of the dipole moment for 1D surfaces. | * **''VARDIPxDY''=//variable//** (x=1..4) Variable which is used for the $y$ direction of the dipole moment for 1D surfaces. |
| vci,pot=poly,version=4,ndimpol=3,info=1 | vci,pot=poly,version=4,ndimpol=3,info=1 |
| </code> | </code> |
| | |
| | A calculation for quadrupole intensities would require an input like |
| | |
| | <code> |
| | label1 |
| | {hf |
| | start,atden} |
| | {ccsd(t);expec,qm} |
| | |
| | {xsurf,info=1 |
| | intensity,ndimquad=3 } |
| | </code> |
| | |
| |
| ==== Restart capabilities ==== | ==== Restart capabilities ==== |