Author: Jonathan Kung
Dennis Salahub, Mauricio Chagas da Silva
University of Calgary
Create a simple GUI to allow users to easily make a demon2k input
- 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
- 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'
- 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)