PIMC code to calculate ZPE using force fields from tinker or other potentials
The code uses a harmonic oscillator propogator rather than the traditional free energy propogator to correct for anharmonic zero-point energy
A major caveat to this readme is that it is being put together 4 years after I have looked at or run the code
Install armadillo
brew install armadillo- set the environment variable
ARMADILLO_BASEto the install location, i.e. '/usr/local/Cellar/armadillo/9.300.2'
Build with Make
make all
Run the executable with a .pin input file, output location, and prm file for forcefields
- pimcTinker infile.pin outfile.out prmfile.prm
There is a $molecule section which should mirror qchem inputs
The $params section is currently undocumented and needs to be inferred from Simulation.cpp. Importantly this section sets up variables about the system and defines which potential to use.
The $modes section allows the passing of normal modes as output by qchem (or at least qchem of 4 years ago)