*MP2 NO

Introduction

MP2 natural orbitals module by S. Knecht and H. J. Aa. Jensen.

The MP2 calculation will produce the MP2 energy and the natural orbitals for the density matrix through second order. The primary purpose of this option is to generate good starting orbitals for CI or MCSCF but also CC wave functions, but it may of course also be used to obtain the MP2 energy, perhaps with frozen core orbitals. For valence correlation calculations it is recommended that the core orbitals are excluded via the .ACTIVE in order to obtain the appropriate correlating orbitals as start for an MCSCF calculation. As the commonly used basis sets do not contain correlating orbitals for the core orbitals and as the core correlation energy therefore becomes arbitrary, a thoughtfully chosen .ACTIVE option can also be of benefit in MP2 energy calculations. See also Ref. [Jensen1988] for more details.

Note: the module works at present only for closed-shell Hartree-Fock reference wave functions.

Keywords

.PRINT

Print level.

Default:

.PRINT
 0

.ACTIVE

Read Specification of orbital strings of orbitals to be included in the MP2 calculation when constructing the MP2 density and natural orbitals.

.MAX VS

Maximum number of virtual orbitals in the MP2 calculation. The actual number will be reduced to this value if its exceeded by the number calculated from .ACTIVE.

Default:

.MAX VS
 200

.SEL NO

Select a minimal set of natural orbitals given as a string analog to the Specification of orbital strings defined as active orbitals in subsequent correlation calculations. The numbers are: max. occupation, min occupation, safety tolerance (here +-10%).

Default:

.SEL NO
 NO-occ 1.99 0.001 0.1

.SCHEME

Sets the integral transformation scheme for the **MOLTRA part. Default: default scheme of MOLTRA (scheme 6):

.SCHEME
 6

.MULPOP

Perform a Mulliken population analysis (see *MULPOP) of the MP2 natural orbitals. This can be useful for a comparison with a Mulliken population analysis of the Hartree-Fock orbitals.

.INTFLG

Specify what two-electron integrals to include during the construction of the MP2 natural orbitals (default: .INTFLG under **HAMILTONIAN).