# Differences

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pes_generators [2020/07/15 15:03] qianli |
pes_generators [2022/02/28 08:35] (current) rauhutmoschneide [Scaling of individual coordinates] |
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The following //options// are available: | The following //options// are available: | ||

+ | * **'' | ||

+ | * **'' | ||

+ | * **'' | ||

+ | * **'' | ||

+ | * **'' | ||

+ | * **'' | ||

+ | * **'' | ||

+ | * **'' | ||

+ | * **'' | ||

+ | * **'' | ||

- | '' | ||

- | After calculating a number of grid points within the iterative interpolation scheme the convergence of the individual surfaces will be checked and, if provided by the keyword '' | ||

- | '' | ||

- | For large molecules or in the case of modelling the 3D and 4D terms, the .log-file may become huge. First of all the .log-file can be directed to scratch within the electronic structure program, i.e. '' | ||

- | '' | ||

- | Outer regions of the potential energy surfaces may be determined by extrapolation rather than interpolation schemes. By default extrapolation is switched off, i.e. '' | ||

- | '' | ||

- | The maximum order of the polynomials used for fitting within the iterative interpolation scheme can be controlled by the keywords '' | ||

- | '' | ||

- | '' | ||

- | '' | ||

- | The maximum number of coarse grid points can be controlled by the keywords '' | ||

- | '' | ||

- | The minimum number of coarse grid points can be controlled by the keywords '' | ||

- | '' | ||

- | Symmetry of the normal modes is recognized by the program automatically. Only Abelian point groups can be handled at the moment. Symmetry of the modes will be determined even if the '' | ||

- | '' | ||

- | The keyword '' | ||

- | '' | ||

- | Based on a coarse grid of //ab initio// points a fine grid will be generated from automated interpolation techniques. The keyword '' | ||

^Grid points | ^Grid points | ||

|Surface extension | |Surface extension | ||

- | '' | + | * **'' |

- | '' | + | * **''** '' |

- | '' | + | * **''** Standard '' |

- | Standard '' | + | * **''** The extension of the potential energy surfaces is determined from Gauss-Hermite quadrature points. Using a fine grid '' |

- | '' | + | * **''** As the number of 3D and 4D surfaces can increase very rapidly, there exists the possibility to neglect unimportant 3D and 4D surfaces by the keywords '' |

- | The extension of the potential energy surfaces is determined from Gauss-Hermite quadrature points. Using a fine grid '' | + | * **''** Symmetry within electronic structure calculations can be exploited by the keyword '' |

- | '' | + | * **''** The iterative algorithm for generating potential energy surfaces is based on a successive increase of interpolation points. The iterations are terminated once the interpolation of two subsequent iteration steps became stable. The convergence threshold can be changed by the keyword '' |

- | As the number of 3D and 4D surfaces can increase very rapidly, there exists the possibility to neglect unimportant 3D and 4D surfaces by the keywords '' | + | * **''** '' |

- | '' | + | * **''** Once the Mrcc program of M. Kallay or the Gecco program of A. Köhn is used for determining individual grid points, the option '' |

- | Symmetry within electronic structure calculations can be exploited by the keyword '' | + | * **''** The '' |

- | '' | + | * **''** Once the keyword '' |

- | The iterative algorithm for generating potential energy surfaces is based on a successive increase of interpolation points. The iterations are terminated once the interpolation of two subsequent iteration steps became stable. The convergence threshold can be changed by the keyword '' | + | |

- | '' | + | |

- | '' | + | |

- | '' | + | |

- | Once the Mrcc program of M. Kallay or the Gecco program of A. Köhn is used for determining individual grid points, the option '' | + | |

- | '' | + | |

- | The '' | + | |

- | '' | + | |

- | Once the keyword '' | + | |

The following example shows the input of a calculation which computes energy and dipole surfaces at the MP2/cc-pVTZ level and subsequently determines the anharmonic frequencies at the VSCF and VCI levels. Hartree-Fock calculations will not be restarted and the .log-file is directed to the scratch directory as defined by the $TMPDIR variable. | The following example shows the input of a calculation which computes energy and dipole surfaces at the MP2/cc-pVTZ level and subsequently determines the anharmonic frequencies at the VSCF and VCI levels. Hartree-Fock calculations will not be restarted and the .log-file is directed to the scratch directory as defined by the $TMPDIR variable. | ||

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Dipole surfaces can be computed for all those methods for which analytical gradients are available in Molpro. For all methods except Hartree-Fock this requires the keyword '' | Dipole surfaces can be computed for all those methods for which analytical gradients are available in Molpro. For all methods except Hartree-Fock this requires the keyword '' | ||

- | Allows to switch between the different dipole surface calculations.=0 switches off all dipole calculations. '' | + | * **''Allows to switch between the different dipole surface calculations.=0 switches off all dipole calculations. '' |

- | | + | * **''This denotes the term after which the $n$-body expansion of the dipole surfaces is truncated. The default is set to 3. Note that '' |

- | This denotes the term after which the $n$-body expansion of the dipole surfaces is truncated. The default is set to 3. Note that '' | + | * **''This variable denotes the term after which the $n$-body expansion of the polarizability tensor surfaces is truncated. The default is set to 2. Note that '' |

- | | + | * **''By default ('' |

- | This variable denotes the term after which the $n$-body expansion of the polarizability tensor surfaces is truncated. The default is set to 2. Note that '' | + | * **''Variable which is used for the $x$ direction of the dipole moment for 1D surfaces. |

- | | + | * **''Variable which is used for the $y$ direction of the dipole moment for 1D surfaces. |

- | By default ('' | + | * **''Variable which is used for the $z$ direction of the dipole moment for 1D surfaces. |

- | | + | * **''Variable which is used for the $xx$ component of the polarizability tensor for 1D surfaces. |

- | Variable which is used for the $x$ direction of the dipole moment for 1D surfaces. | + | * **''Variable which is used for the $yy$ component of the polarizability tensor for 1D surfaces. |

- | | + | * **''Variable which is used for the $zz$ component of the polarizability tensor for 1D surfaces. |

- | Variable which is used for the $y$ direction of the dipole moment for 1D surfaces. | + | * **''Variable which is used for the $xy$ component of the polarizability tensor for 1D surfaces. |

- | | + | * **''Variable which is used for the $xz$ component of the polarizability tensor for 1D surfaces. |

- | Variable which is used for the $z$ direction of the dipole moment for 1D surfaces. | + | * **''Variable which is used for the $yz$ component of the polarizability tensor for 1D surfaces. |

- | | + | |

- | Variable which is used for the $xx$ component of the polarizability tensor for 1D surfaces. | + | |

- | | + | |

- | Variable which is used for the $yy$ component of the polarizability tensor for 1D surfaces. | + | |

- | | + | |

- | Variable which is used for the $zz$ component of the polarizability tensor for 1D surfaces. | + | |

- | | + | |

- | Variable which is used for the $xy$ component of the polarizability tensor for 1D surfaces. | + | |

- | | + | |

- | Variable which is used for the $xz$ component of the polarizability tensor for 1D surfaces. | + | |

- | | + | |

- | Variable which is used for the $yz$ component of the polarizability tensor for 1D surfaces. | + | |

The higher order terms VARDIP// | The higher order terms VARDIP// | ||

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The '' | The '' | ||

- | * **''defaulr) switches on an automatic scaling procedure of the potential in order to determine meaningful elongations and '' | + | * **''default) switches on an automatic scaling procedure of the potential in order to determine meaningful elongations and '' |

* **'' | * **'' | ||

* **'' | * **'' | ||

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- | [\tt Problem:] | + | **Problem:** |

The Surf calculation crashes with an error message like | The Surf calculation crashes with an error message like | ||

< | < | ||

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| | ||

</ | </ | ||

- | [\tt Solution:] | + | |

+ | **Solution:** | ||

The program has problems in the symmetry conversion when restarting a Hartree-Fock calculation from the reference calculation at the equilibrium geometry. You need to start the Hartree-Fock calculations independently by using the keywords '' | The program has problems in the symmetry conversion when restarting a Hartree-Fock calculation from the reference calculation at the equilibrium geometry. You need to start the Hartree-Fock calculations independently by using the keywords '' | ||

- | [\tt Problem:] | + | **Problem:** |

In parallel calculations (mppx) the CPU-time of a '' | In parallel calculations (mppx) the CPU-time of a '' | ||

- | [\tt Solution:] | + | |

+ | **Solution:** | ||

There may be two reasons for this: (1) Usually a '' | There may be two reasons for this: (1) Usually a '' | ||

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==== Options ==== | ==== Options ==== | ||

+ | | ||

* **'' | * **'' | ||

+ | * **'' | ||

* **'' | * **'' | ||

* **'' | * **'' | ||

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* **'' | * **'' | ||

* **'' | * **'' | ||

+ | * **'' | ||

+ | ==== Selection of Modes ==== | ||

+ | '' | ||

+ | |||

+ | The '' | ||

+ | |||

+ | * **'' | ||

+ | * **'' | ||

+ | * **'' | ||

+ | * **'' | ||

+ | * **'' | ||

==== Visualisation and interfaces ==== | ==== Visualisation and interfaces ==== | ||

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The '' | The '' | ||

- | | + | * **''** (=0 Default) Once new data have been generated in the external ASCII file, the coefficients of the corresponding polynomials can be displayed in the '' |

- | '' | + | * **''** (=1 Default) '' |

- | (=0 Default) Once new data have been generated in the external ASCII file, the coefficients of the corresponding polynomials can be displayed in the '' | + | * **''** (=0 Default) Dimension of the $n$-mode expansion to which the geometry information shall be dumped. |

- | '' | + | * **''** (=1 Default) Number of columns being added to the external file by an external program. |

- | (=1 Default) '' | + | * **''** (=0 Default) Information about the energy values printed in the external file. '' |

- | '' | + | * **''** (=OUT Default) This option controls, if the file shall be written '' |

- | (=0 Default) Dimension of the $n$-mode expansion to which the geometry information shall be dumped. | + | * **''** (=1 Default) If set to 1, geometries of lower orders of the $n$-mode representation will be printed, i.e. the external file contains redundand data. '' |

- | '' | + | * **''** Specifies the name of the external file. |

- | (=1 Default) Number of columns being added to the external file by an external program. | + | |

- | '' | + | |

- | (=0 Default) Information about the energy values printed in the external file. '' | + | |

- | '' | + | |

- | (=OUT Default) | + | |

- | This option controls, if the file shall be written '' | + | |

- | '' | + | |

- | (=1 Default) If set to 1, geometries of lower orders of the $n$-mode representation will be printed, i.e. the external file contains redundand data. '' | + | |

- | '' | + | |

- | Specifies the name of the external file. | + | |

==== Grid computing interface ==== | ==== Grid computing interface ==== | ||

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* **'' | * **'' | ||

* **'' | * **'' | ||

+ | |||