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| pes_generators [2024/08/29 11:46] – rauhut | pes_generators [2024/11/13 08:27] (current) – rauhutmoschneide |
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| === Options === | === Options === |
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| * **''TYPE''=//n//** Type of internal Coordinate. **n=** | * **''TYPE''=//variable//** Type of internal Coordinate. **variable=** |
| * 1: Zmatrix coordinates (need to be provided via the Input geometry) | * zmat: Zmatrix coordinates (need to be provided via the Input geometry) |
| * 2: Delocalised internal coordinates | * ozmat: Zmatrix coordinates (internally generated) |
| * 3: Natural internal coordinates | * pzmat: projected Zmatrix coordinates (Zmatrix needs to be provided via the Input geometry) |
| | * opzmat: projected Zmatrix coordinates (Zmatrix is internally generated) |
| | * nzmat: NOMODECO Zmatrix coordinates (Zmatrix needs to be provided via the Input geometry) |
| | * onzmat: NOMODECO Zmatrix coordinates (Zmatrix is internally generated) |
| | * deloc: Delocalised internal coordinates |
| | * natint: Natural internal coordinates |
| | * pnatint: projected Natural internal coordinates |
| | * poly: polyspherical internal coordiantes |
| * **''ECKART''=//n//** If $n=1$, the geometry is rotated according to the eckart conditions which is recommended for the use of other properties than the energy | * **''ECKART''=//n//** If $n=1$, the geometry is rotated according to the eckart conditions which is recommended for the use of other properties than the energy |
| * **''NDIMGMAT''=//n//** Determines the order of the expansion of the Wilson G matrix. Higher than dimension 2 is not recommended | * **''NDIMGMAT''=//n//** Determines the order of the expansion of the Wilson G matrix. Higher than dimension 2 is not recommended |
| * **''NDIMVG''=//n//**. Determines the order of the expansion of the PSeudopotential. Higher than the dimension 2 is not recommended | * **''NDIMVG''=//n//**. Determines the order of the expansion of the Pseudopotential. Higher than the dimension 2 is not recommended |
| * **''RADII''=//x//** $x$ is the threshold for detecting a bon between two atoms | * **''RADII''=//x//** $x$ is the threshold for detecting a bon between two atoms |
| * **''CUTOFF''=//x//** $x$ is the threshold for detecting clusters (not useable currently) | * **''CUTOFF''=//x//** $x$ is the threshold for detecting clusters (not useable currently) |
| * **''ITMAX''=//n//** Defines the maximum number of iteration when elongate the geometries | * **''ITMAX''=//n//** Defines the maximum number of iteration when elongate the geometries |
| * **''PSCRLAB''=//label//** Defines a label for precomputing the surface to determine a first scaling | * **''PSCRLAB''=//label//** Defines a label for precomputing the surface to determine a first scaling |
| | * **''ELONG''=//n//** Defines different ways on how to compute the elongations within the backtransformation from internal to Cartesian coordinates |
| | * For Z-Matrix based coordinates it can be either a simple construction($n=0$) or the HOPE algorithm ($n=1$) |
| | * For NatInt coordinates it can either be a standard B matrix algorithm ($n=0$), virtuel geometries ($n=1$) or subsequent elongation of single coordinates ($n=3$) |
| * **''VAM''=//n//** If $n=1$, rovibrational coupling is considered when the G-matrix is computed--> | * **''VAM''=//n//** If $n=1$, rovibrational coupling is considered when the G-matrix is computed--> |
| ==== Recommendations ==== | ==== Recommendations ==== |