User guide

• Molecules
• Basis sets
• Functionals
• Periodic systems
• Crystal lattices
• k-point meshes
• Ewald summation in periodic systems
• SCF convergence
• Linear dependence and screening in periodic SCF
• Memory budget
• ASE integration
• External QC codes (ORCA / Psi4 / others)
• Input scripts and output files
• Post-SCF properties
• Band structure and density of states
• Volumetric data: cube and XSF files

Reference-style background: each page describes a single concept / API area in depth. Read the tutorials first if you’re new to vibeqc.