OpenThermo 1.0.0 Beta 1

Statistical thermodynamics computations made easy

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What's new in OpenThermo 1.0.0 Beta 1:

  • New core features:
  • Calculations with discreet potential barriers
  • Treatment of internal rotations with classical (Pitzer) or quantum (solving of Shroedinger equation) approaches
  • New flexible XML-based format for input files
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GPL (GNU General Public License) 
5.0/5 1
Konstantin Tokarev
ROOT \ Science
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OpenThermo is a program package for statistical thermodynamics computations beyond rigid rotor - harmonic oscillator (RRHO) approximation. Such calculations made in conventional "barehanded" way require individual approach for every molecule, and their difficulty rapidly increase with taking more factors into consideration.

OpenThermo works fast on very slow computers, sufficient amount of time is required only for huge molecules.

Developer comments

Modern quantum chemistry packages allow to calculate thermodynamic functions using computed frequencies, usually in RRHO model. However, making changes to partition function is often impossible. Moreover, sometimes it's difficult to understand, what approximations are used in such programs and how to interpret obtained values. Authors of these packages usually consider evaluation of thermodynamic properties as additional feature, staying behind quantum chemistry. There was no program package dedicated to statistical thermodynamics itself available for public, neither open source, nor commercial. Here is the first one.

Who needs OpenThermo?

* Want to obtain thermodynamic properties in more precise way than RRHO, but have no idea how?
* Breaking your mind with the Pitzer tables?
* Evaluating huge statistical expressions with calculator?
* Finding of ugly first and second analytical derivatives of Q drives you crazy?
* Still tolerate GAUSSIAN's slowlyness because of its thermodynamical capabilities?

Last updated on July 6th, 2009

feature list

#statistical thermodynamics computations #harmonic oscillator approximation #rigid rotor #statistical #thermodynamics #computations #RRHO

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