A fortran program viviDMC for diffusion Monte Carlo (DMC)
using vibrational initialization.
- Author : Wenbin FAN ([email protected])
- Advisors : Prof. Donghui ZHANG, Prof. Xin XU @FDU
- sampling from vibrational analysis
- traditional propagation without weights
Intel OneAPI Fortran Compiler, Intel MKL
- expose your PES to
interface.f90 - provide one or more initial geometries on
EQ.xyz - modify the parameter in
desk.inp - make and run this program
The Eref will printed to screen.