viviDMC

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

Function

• sampling from vibrational analysis
• traditional propagation without weights

Prerequisites

Intel OneAPI Fortran Compiler, Intel MKL

Usage

1. expose your PES to interface.f90
2. provide one or more initial geometries on EQ.xyz
3. modify the parameter in desk.inp
4. make and run this program

IO

output

The Eref will printed to screen.