| PES block/namelist for Potential Energy Surface parameters | ||||||||
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A Potential Energy Surface scan will be made for IPESMOL by moving it along a vector VEC. Depending on input, the following priorities are made (from high to low): - if ANGAT is given, an Angular Surface Scan will be made (angle is PESAT-REFAT-ANGAT) - if IPESMOL and IREFMOL are given, VEC will be set as the unit vector from IREFMOL to IPESMOL - if IPESMOL and VEC are given, IPESMOL will be moved along unit vector VEC - if PESAT and REFAT are given, IPESMOL will be set to the molecule PESAT belongs to, and VEC as the unit vector from REFAT to PESAT - if PESAT and VEC are given, IPESMOL will be set to the molecule PESAT belongs to, and will be moved along VEC - else, program has nothing to do, and will quit |
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| Parameter | Description | Default value | ||||||
| ANGAT | Atomname of atom making an angle with PESAT through REFAT: angle is then PESAT-REFAT-ANGAT. PES-molecule is chosen as molecule to which PESAT (and also REFAT !!) belongs, and is moved as a whole. Note: Name according to EXTERNAL format (string of 20 characters) |
' ' | ||||||
| IPESMOL | Molecule number of molecule for which a PES should be done. NOTE: This should be the molecule number from input, but never 0. |
0 | ||||||
| IPESOUT |
Parameter for amount of output
|
1 | ||||||
| IREFMOL | Molecule number of reference molecule ; PES-molecule will be moved along vector from IREFMOL to IPESMOL | 0 | ||||||
| PESMIN | Minimum value of PES-parameter (a.u.) | 0.0 | ||||||
| PESMAX | Maximum value of PES-parameter (a.u.) | 0.0 | ||||||
| PESAT | Atomname of PES-atom; molecule to which this atom belongs will be PES-molecule Note: Name according to EXTERNAL format (string of 20 characters) |
' ' | ||||||
| REFAT | Atomname of reference atom; PES-molecule will be moved along vector from REFAT to PESAT Note: Name according to EXTERNAL format (string of 20 characters) |
' ' | ||||||
| STEP | Size of step for going from PESMIN to PESMAX (a.u.) | 0.1 | ||||||
| VEC | Vector (with 3 elements; length will be made one) for changing PES-parameter | 0.0, 0.0, 0.0 | ||||||