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Re: DLC_documentation

Alex Granovsky

Dear Richard,

the following is the complete list of keywords of $ZMAT group as of Firefly version 7.1.G that are not covered by the INPUT.DOC file at moment:

At present, Firefly's DLC code uses and recognizes bonds, angles, torsions, and OPLs. This means that any variable of these types can be frozen or used for geometry scans.

Firefly's DLC code can automatically handle degenerate geometries having three consecutive atoms on the straight line (e.g. like in cyanobenzene). However, if there are four or more consecutive atoms on the straight line one need to define some extra coordinates around them, otherwise automatic generation of DLCs fails. Adding some extra coordinates surrounding frozen primitives can also help in the case of "Unable to project DLCs" message during constrained optimization.

There are several related options found in $statpt group as well. The most important are:

Best regards,

On Fri Dec 11 '09 0:19am, Richard wrote
>Dear Alex,

>Maybe you could list the current set of DLC options so users could try out the new features.



[ This message was edited on Sat Dec 19 '09 at 3:21am by the author ]

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