Bench_MRCC

Benchmark generator that I use for multi-reference coupled cluster calculations. It produces CAS-SCF potential energy surfaces with GAMESS, and then runs the Quantum Package.

Configuration

Edit the config file. $X={X:-"value"} means that if the environment variable X is not already defined, it will be defined by value.

Creating a new benchmark bash script

List of available environment variables

• RUNGMS : Command to run GAMESS
• TMPDIR : Temporary directory for GAMESS calculations
• ZVARIABLES : changing variables of the z-matrix
• GEOMETRY : Z-matrix without definition of the changing variables
• MULT : Spin multiplicity
• CHARGE : Total charge

List of variables to define

• BASIS : Basis set in GAMESS format (CCD,CCT,...)
• METHOD : argument to be passed to create_gamess_input : HF | MP2 | CAS(n,m)
• DISTANCES : Geometries for diatomic separations
• EQUILIBRIUM : Equilibrium distance
• GEOMETRY : z-matrix without the changing variables

List of functions to define

• update_z_variables : How to modify the variables of the Z-matrix
• iteration : What to do at every geometry
• initialization : What to do for the 1st point

List of available functions

• distance_loop : loops over all distances and calls iteration
• left_distance_loop : loops over all distances before the EQUILIBRIUM distance
• right_distance_loop : loops over all distances after the EQUILIBRIUM distance

Writing the script

The script should source the src/bench_mrcc.sh file which contains all the helpful bash functions.