Calculating Energies at a Correlated Level

This chapter deals with all the correlated methods that can be handled by CADPAC namely, Møller-Plesset (MP) perturbation theory calculations for closed and open-shell systems, and a variety of configuration interaction (CI) and coupled cluster (CC) based methods for closed-shell systems. Density Functional theory, which also includes correlation, is considered in Chapter 7.

The sections in this chapter are

Møller-Plesset calculations for closed-shell systems

Møller-Plesset calculations for open-shell systems

Direct MP2 calculations

Spin-projected MP2 calculations

CISD, CEPA, QCISD and QCISD(T) calculations

Brueckner coupled cluster calculations

Inactive core and virtual orbitals

The keywords dealt with are

	MP2		MP3		MP4SDQ	MP4	ROMP2
	ROMP3		ROMP4		PUMP2	CISD	CEPA
	ACPF		QCISD		QCISD(T)	CCD	BD
	BD(T)		CICONV		ACTIVE	INACTIVE	DIRECT