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\(drf90\)

classical-only part of the Direct (or Discrete) Reaction Field (DRF) approach
Current version: 2012.01 (shared with CC-BY-NC license). See also all python tools and the drf90 pages.

Potential Energy Surface parameters

to be updated soon
PES block/namelist for Potential Energy Surface parameters
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
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 : Write energies only
2 : Write energies and coordinates at every PES-step
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