**WAVE FUNCTION

Get the wave function

This section allows the specification of which wave function module(s) to activate. By default no modules are activated. To activate any of these modules you must also specify .WAVE FUNCTION under **DIRAC, otherwise this input is not read.

Note that the order below specifies the order in which the different modules are called if you ask for more than one.

.SCF

Activates the Hartree-Fock/Kohn-Sham module.

Specification of the SCF module can be given in the *SCF subsection.

If .DFT has been specified under **HAMILTONIAN, then a Kohn-Sham calculation will be performed, otherwise a Hartree-Fock calculation will be performed.

.RESOLVE

Resolve open-shell states: do a small CI calculation to get the individual energies of the states present in an average-of-configurations open-shell Hartree-Fock calculation (see *RESOLVE).

.COSCI

Activates advanced COSCI method, see *COSCI.

.MP2

Activates *MP2CAL.

.MVO

Calculate modified virtual orbitals (see *MVOCAL).

.MP2 NO

Activates the *MP2 NO module to calculate MP2 natural orbitals.

.RELCCSD

Activates the **RELCC (and the **MOLTRA module to get 4-index transformed integrals).

By default, molecular orbitals with orbital energy between -10 and +20 hartree (a.u.) are included, this can be modified in the **MOLTRA section.

.RELADC

Activates the RELADC, FANOADC and LANCZOS and calculates the single and double ionization spectra by the (A)lgebraic (D)iagrammatic (C)onstruction ADC. Also activates the **MOLTRA module to get 4-index transformed integrals.

.POLPRP

Activates the **POLPRP module for calculation of the excitation spectrum by the strict or extended second order (A)lgebraic (D)iagrammatic (C)onstruction ADC. Also activates the **MOLTRA module to get 4-index transformed integrals.

.DIRRCI

Activates the MOLFDIR CI module (and also the **MOLTRA module to get 4-index transformed integrals).

Specification of input for the MOLFDIR CI module is given in the DIRRCI – Direct CI module and GOSCIP – COSCI module sections.

By default, molecular orbitals with orbital energy between -10 and +20 hartree (a.u.) are included, this can be modified in the **MOLTRA section.

.LUCITA

Activates the *LUCITA (and the **MOLTRA module to get 4-index transformed integrals).

By default, molecular orbitals with orbital energy between -10 and +20 hartree (a.u.) are included, this can be modified in the **MOLTRA section.

.EXACC

Activates the **EXACC module, the new coupled cluster implementation based on the ExaTensor library.

Pre-SCF orbital manipulations

.REORDER MO

Interchange initial molecular orbitals prior to the SCF-calculation. The start orbitals from DFCOEF are read and reordered.

For each fermion irrep give the new order of orbitals.

Example:

.REORDER MO'S
1..8,10,9

.ORBROT

Jacobi rotations between pairs of orbitals.

On the line following the keyword, give first the rotation angle, then on the following line(s) for each fermion irrep, give an Specification of orbital strings of orbitals to rotate.

Post-SCF orbital manipulations

.POST SCF REORDER MO

Interchange converged molecular orbitals. The orbitals from DFCOEF are read and reordered just before exiting the SCF subroutine.

For each fermion irrep give the new order of orbitals.

Example:

.POST DHF REORDER MO'S
1..8,10,9

.PHCOEF

Phase adjustment of coefficients DFCOEF: make the largest element of a given orbital real and positive.

.KRCI

Activates the *KRCI module for the calculation of ground and excited states at the relativistic CI level.

.KRMCSCF

Activates the *KRMCSCF module for the optimization of ground and excited states (in other than the ground state symmetry) at the relativistic MCSCF level.

.LAPLCE

Activates the *LAPLCE module to compute weights for Laplace transformation of orbital energy denominators with the algorithm of Helmich-Paris. No subsequent calculations, only output of the Laplace points and weights.