DL-FIND

DL-FIND is a geometry optimiser for quantum chemical and QM/MM calculations to be included into electronic structure codes.

For users:

Please see the DL-FIND project page for an overview of the code and summary of its features.

DL-FIND is usually distributed to users as part of software packages, such as ChemShell and GAMESS-UK. The latest release of the library can also be downloaded as a tar file under the "Files" menu. You do not need to join the project in order to download the code.

Published work using DL-FIND should cite:

"DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations", Johannes Kästner, Joanne M. Carr, Thomas W. Keal, Walter Thiel, Adrian Wander and Paul Sherwood, J. Phys. Chem. A, 2009, 113 (43), 11856-11865. DOI: 10.1021/jp9028968

For developers:

DL-FIND is released under the open source L-GPL license. The latest release of the library can be downloaded as a tar file under "Files".

The most recent SVN snapshot can be checked out as described under "SVN > Access Info". You have to register with this site (CCPForge) in order to check it out. You do not need to join the project, though.

If you would like to join the project as a developer please contact one of the admins.

Recent News
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Time	Activity Type	By
2012-Apr-25
10:17:11	Commit: Added documentation for nzero - since it is now set to zero by default.	Johannes Kaestner
2012-Apr-23
11:57:47	Commit: Check for nzero /= 0 with multistate methods	Thomas Keal
2012-Apr-20
16:36:50	Commit: Fixed-format line length issue	Thomas Keal
15:56:18	Commit: pgf90 does not understand isnan	Thomas Keal
12:26:27	Commit: Merger of instanton branch into the trunk. NB reinstated R463, R471 and debug Hessian print out in formstep.	Thomas Keal
2012-Mar-12
15:00:15	Commit: Added one ChemShell test case.	Johannes Kaestner
2012-Mar-09
13:20:24	Commit: Added the rotational partition function in instanton calculations.	Johannes Kaestner
2012-Mar-07
18:43:37	Commit: Some updates (especially in the instanton part) to match the Stuttgart version.	Johannes Kaestner
2012-Feb-29
07:42:05	Commit: A few more changes to the manual	Johannes Kaestner
2012-Feb-20
13:13:20	Commit: A lot of updates and error corrections to the instanton documentation. Finished for now.	Johannes Kaestner
2012-Feb-17
15:22:30	Commit: First attempt at a documentation for instanton calculations - to be improved	Johannes Kaestner
2011-Nov-26
19:51:30	Commit: Now the instanton code (mainly dlf_qts.f90) is merged in here. The current version corresponds to rev. 353 of the dl-find local repository in Stuttgart. The code compiles, but is not well-tested. Documentation for the instanton calculation is given in a...	Johannes Kaestner
17:37:36	Commit: Beginning of the merger of the instanton files into this branch. I commit it to have a saved version, but this will probably not compile as it is.	Johannes Kaestner
07:21:48	Commit: Created a branch for the almost final version of the instanton (harmonic quantum transition state) code. The new code is mostly part of the NEB module, but spreads into other areas as well.	Johannes Kaestner
2011-Oct-07
10:13:05	Commit: Corrected nebinfo format. Thanks to Anoop for this.	Thomas Keal

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Description
DL-FIND is a modern, flexible geometry optimiser to be included in or interfaced to quantum chemistry software. Algorithms include minimisation, transition state search, reaction path optimisation (NEB), conical intersection optimisation and population-based optimisation (genetic algorithm, stochastic search).
Project Admins
Paul Sherwood Johannes Kaestner Thomas Keal
Trove Categorization
Development Status: 5 - Production/Stable Intended Audience: Developers License: GNU Lesser General Public License (LGPL) Operating System: AIX, Linux, Other Programming Language: Fortran Spoken Language: English Topic: CCP1, Scientific/Engineering

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DL-FIND

DL-FIND

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