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| geometry_optimization_optg [2023/08/01 09:37] – [Options for the PQS optimizer] werner | geometry_optimization_optg [2024/01/08 13:24] (current) – external edit 127.0.0.1 |
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| * ''ICONS=0'' - full optimization (no constraints, default) | * ''ICONS=0'' - full optimization (no constraints, default) |
| * ''ICONS=1'' - constrained optimization using Lagrange multipliers (default if constraints are given see [[geometry optimization (OPTG)#Constraint optimisations using the PQS optimizer|constraint optimisations using the PQS optimizer]]) | * ''ICONS=1'' - constrained optimization using Lagrange multipliers (default if constraints are given see [[geometry optimization (OPTG)#Constraint optimisations using the PQS optimizer|constraint optimisations using the PQS optimizer]]) |
| * ''ICONS=2'' - constrained optimization using Penalty functions | * ''ICONS=2'' - constrained optimization using penalty functions |
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| ''Cluster optimizations:'' | ''Cluster optimizations:'' |
| * ''SCALE=//value//'' - Scaling factor for inverse distance coordinates. Typical values are between 1 and 10. Default is 1.0 | * ''SCALE=//value//'' - Scaling factor for inverse distance coordinates. Typical values are between 1 and 10. Default is 1.0 |
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| Unfortunately, the cluster optimization in pqsopt is buggy and currently not working. | Unfortunately, according to our current limited experience, the cluster optimization in pqsopt is neither well working in the original PQS program nor in Molpro and should therefore be used with care. |
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| | ''Optimizations with z-matrix input:'' |
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| | By default, optimizations with z-matrix geometry input are done with the old RF optimizer, and only the active variables in the z-matrix are optimised (cf. [[geometry optimization (OPTG)#Defining active geometry parameters (ACTIVE)|Defining active geometry parameters]]). It is possible, however, to force pqs optimization by giving the optg option ''PQS'' or ''METHOD=PQS''. In this case, all cartesian coordinates will be optimised, and in each iteration the new structure is back-transformed to the z-matrix. If the z-matrix contains constants, these may change and will be overwritten. If the same variable is used in several places of the z-matrix and the corresponding new parameters are not the same, the variable is only kept in the first place, and the further ones are overwritten by the new fixed parameters. The updated z-matrix is printed in the log-file in each iteration. |
| ==== Constraint optimisations using the PQS optimizer ==== | ==== Constraint optimisations using the PQS optimizer ==== |
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