Direkt zum InhaltDirekt zur SucheDirekt zur Navigation
▼ Zielgruppen ▼
 

Humboldt-Universität zu Berlin - Mathematisch-Naturwissen­schaft­liche Fakultät - Quantenchemie der Festkörper/ Katalyse

Quick Introduction

MonaLisa Workflow

Running the MonaLisa jobs reqire setting up the system of the folders in which the single point calculations of the external programs (leaf interfaces) are performed. This should be done using following command:

 

monalisa monalisa.inp --setup

 

Where monalisa.inp file (the name may be customized) contain definition of the job type and potential energy suface. For more details see job types and interfaces documentation. The simple example of the input file for the monalisa optimization using Orca interface is presented below:

# definision of the molecular sturcture
structure      monalisa.car

 

# definition of the run type
run {
 optimize
}

 

# options of the optimizer

optimizer {
# convergence criteria
en_change     1.0e-6 # maximal energy change
max_grad      5.0e-3 # maximal gradient
max_step      5.0e-3 # maximal length of the step
rms_grad      1.0e-3 # rms of the gradient
rms_step      1.0e-3 # rms of the step
}

 

# definition of the PES
toplevel {
   #which interface should be used
   interface orca{
   program = orca #path to the binary of the program
   keywords = pbe D2 def2-TZVP
   nprocs = 1
   charge = 0
   multiplicity = 1
}

 

After running the setup job, MonaLisa prepares the toplevel/ folder in which all input files needed for calculations are present. In the more complicated calculations  additional subfolders may be created.

 

After the setup calculations the real MonaLisa job may be invoked by:

 

monalisa monalisa.inp > monalisa.out

 

The output data will be placed in the monalisa.out file. After each step of optimization the updated structure is placed in the monalisa_dbg.car file, whereas hessian is saved in monalisa.hessian file.