deMon2kGUI

Author: Jonathan Kung

Dennis Salahub, Mauricio Chagas da Silva

University of Calgary

Purpose

Create a simple GUI to allow users to easily make a demon2k input

Required Information

• Must not leave any entries blank
• Can input your own XC Functional, Basis set, Auxis set,and ECP by inputting into the box and pressing 'Enter'
• Must put tolerance in the format X.YE-5 example: 1.0E-5
• If Shift is 0, input 0 into the entry to not have it show up in the input
• Frequency calculation is required for Thermo calculation
• Geometry input file must only contain coordinates. example: delete the first 2 lines from a Molden, Jmol, or Avogadro xyz output
• Max number of atom coordinates from geometry input is set at 101

Additional Information

• Default basis set is DZVP
• Default auxis set is A2
• Default VXCTYP is auxis
• Default max iterations for scf is 200
• Default KS type for closed-shell system is RKS, and for open-shell systems it is ROKS
• Default guess is TB
• Default Tolerance is 1.0E-5
• Default multiplicity is 1 for closed and 2 for open-shell systems
• Default charge is 0
• Default for Grid setting is 'Do not fix'. Default grid fix setting is 'Medium'

Future Work

• Max iterations for Optimization
• More organized Layout for GUI
• Checkbox options that would show more options (ie. ECP Y/N, if Y then show ECP settings)