Examples

• Non-covalent interactions benchmark
• Potential energy surface for twisting of ethene
• Evaluate charge density at the atomic nuclei
• Optimise and view the structure of ammonia dimer
• Extract results held in Molpro variables
• Monitor progress of geometry optimisation
• Generation and use of an orbital-based grid
• Extract pair correlation energies
• Thermochemical benchmark: atomisation of closed shell molecules with core correlation
• Thermochemical Benchmark: closed shell reactions with core correlation