Manual:WAVE FUNCTION
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**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).
.MP2
Activates the second-order Møller-Plesset module.
.MVO
Calculate modified virtual orbitals (see *MVOCAL).
.RELCCSD
Activates the coupled cluster module (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.
.DIRRCI
Activates the MOLFDIR CI module (and the **MOLTRA module to get 4-index transformed integrals).
Specification of input for the MOLFDIR CI module is given in DIRRCI and GOSCIP.
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 CI module (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.
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Pre-SCF orbital manipulations |
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.REORDER MO'S
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 orbital string of orbitals to rotate.
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Post-SCF orbital manipulations |
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.POST SCF REORDER MO'S
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.
.RELADC
Activates the propagator module and calculates the ionization spectrum by the (A)lgebraic (D)iagrammatic (C)onstruction ADC. Also activates the **MOLTRA module to get 4-index transformed integrals.
.KR CI
Activates the 2c/4c GAS-CI module for the calculation of ground and excited states at the CI level.
.KRMCSCF
Activates the Kramers-restricted MCSCF module for the calculation of ground and excited states at the CI level.
