Adanimehs project

ADANIMEHS 

ADaptive ANalysis of InterMolecular Energy HyperSurfaces

(Last update: 8.09.2007)


Adanimehs — a program for efficient quantum chemical exploration of potential energy surfaces (PES) of structurally non-rigid molecular complexes, approximation or interpolation of PES with a model continuous function, and estimation of thermodynamic parameters of the complex using the semi-classical Monte-Carlo calculations.

In comparison with other tools, Adanimehs has two crucial advantages:

  • Ab initio exploration of full (multidimensional) intermolecular PES instead of location of selected stationary points only. 
  • Calculation of thermodynamic properties in the approximation higher than the usually employed RRHO model. It allows obtaining the high-accurate values of equilibrium constants and concentrations for weakly bound systems like van-der-Waals and H-bonded complexes or clusters.

Download the current version of Adanimehs (zipped Win32 executable Adanimehs.exe, Buid number 499)

  • Important notice: Adanimehs is a research software under development and distributed on «as is» basis. There are no warranty that it is free of undetected bugs and mistakes. Please refer the revision history for the bugs corrected in previous versions. We should appreciate receiving any comments, advices, bug reports, and the requests for further improvements.

Instruction on installation

Short Manual (keywords and input file compilation)

Some recent results — 5D/6D PES’s and TD functions beyond the harmonic approximation (Input and output files are compressed with RAR):

 

Please send your comments on Adanimehs to: ignatov@ichem.unn.ru

 

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