Molcas

MOLCAS log

Table of Contents

Page components detail
General Info
Atomics and Basis Sets
Molecular Info
Symmetry information
Molecular Info
Solvation input
Integrals
Bond distances
Restrictions in the Geometry Optimization
Modules
Wave function specification
Orbital specifications
CI expansion specifications
Energies
Wave functions / Weights of the most important CSFs
Natural Occupation numbers
Mulliken Spin Population
Electrostatic moments
Population analysis / Mulliken atomic charges
Single-State CASPT2
Final energy
HZERO
Harmonic frequencies
IR spectrum / Vibrational frequencies
Multipole Expansion Analysis
LoProp Analysis