DoNOF

DoNOF is a computational chemistry code based on Natural Orbital Functional Theory (NOFT). The original code started on January 21, 2009 as PNOFID.

Current functionality includes:

• PNOF5, PNOF6, PNOF7, and GNOF
• Single-point energies, gradients, geometry optimization, numerical Hessians, transition-state optimization, and molecular dynamics
• ERPA, post-NOF corrections, and nonlinear optical properties

Build

Requirements:

• A Fortran compiler compatible with the current Makefile
• libcint
• OpenMPI, if MPI execution is needed

Library source:

• https://github.com/sunqm/libcint

Build targets:

make serialg   # exe/DoNOFg.x
make ompg      # exe/DoNOFompg.x
make mpig      # exe/DoNOFmpig.x

Run

Example inputs are available in examples/.

Available wrapper scripts:

./run_donofg filename
./run_donofompg filename
./run_donofmpig filename
./run_donofg_dyn filename
./run_donofompg_dyn filename
./run_donofmpig_dyn filename

Input is controlled mainly through &INPRUN and &NOFINP. Molecular-dynamics jobs also use &INPDYN.

Documentation

• Online documentation: https://donof.readthedocs.io
• Local namelist reference: doc/namelist.md
• Local PDF version: doc/namelist.pdf

Contact

DoNOFsw@gmail.com