:orphan: .. index:: **WAVE FUNCTION .. _**WAVE FUNCTION: ================= \*\*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 :ref:`DIRAC_.WAVE FUNCTION` under :ref:`**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. .. index:: .SCF .. _WAVE_FUNCTION_.SCF: .SCF ---- Activates the Hartree-Fock/Kohn-Sham module. Specification of the SCF module can be given in the :ref:`*SCF` subsection. If :ref:`HAMILTONIAN_.DFT` has been specified under :ref:`**HAMILTONIAN`, then a Kohn-Sham calculation will be performed, otherwise a Hartree-Fock calculation will be performed. .. index:: .RESOLVE .. _WAVE_FUNCTION_.RESOLVE: .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 :ref:`*RESOLVE`). .. index:: .COSCI .. _WAVE_FUNCTION_.COSCI: .COSCI ------ Activates advanced COSCI method, see :ref:`*COSCI`. .. index:: .MP2 .. _WAVE_FUNCTION_.MP2: .MP2 ---- Activates :ref:`*MP2CAL`. .. index:: .MVO .. _WAVE_FUNCTION_.MVO: .MVO ---- Calculate modified virtual orbitals (see :ref:`*MVOCAL`). .. index:: .MP2 NO .. _WAVE_FUNCTION_.MP2 NO: .MP2 NO ------- Activates the :ref:`*MP2 NO` module to calculate MP2 natural orbitals. .. index:: .RELCCSD .. _WAVE_FUNCTION_.RELCCSD: .RELCCSD -------- Activates the :ref:`**RELCC` (and the :ref:`**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 :ref:`**MOLTRA` section. .. index:: .RELADC .. _WAVE_FUNCTION_.RELADC: .RELADC ------- Activates the :ref:`RELADC` and calculates the single and double ionization spectra by the (A)lgebraic (D)iagrammatic (C)onstruction ADC. Also activates the :ref:`**MOLTRA` module to get 4-index transformed integrals. .. index:: .POLPRP .. _WAVE_FUNCTION_.POLPRP: .POLPRP ------- Activates the :ref:`**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 :ref:`**MOLTRA` module to get 4-index transformed integrals. .. index:: .DIRRCI .. _WAVE_FUNCTION_.DIRRCI: .DIRRCI ------- Activates the MOLFDIR CI module (and also the :ref:`**MOLTRA` module to get 4-index transformed integrals). Specification of input for the MOLFDIR CI module is given in the :ref:`DIRRCI` and :ref:`GOSCIP` sections. By default, molecular orbitals with orbital energy between -10 and +20 hartree (a.u.) are included, this can be modified in the :ref:`**MOLTRA` section. .. index:: .LUCITA .. _WAVE_FUNCTION_.LUCITA: .LUCITA ------- Activates the :ref:`*LUCITA` (and the :ref:`**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 :ref:`**MOLTRA` section. .. index:: .EXACC .. _WAVE_FUNCTION_.EXACC: .EXACC ------ Activates the :ref:`**EXACC` module, the new coupled cluster implementation based on the ExaTensor library. **Pre-SCF orbital manipulations** ================================= .. index:: .REORDER MO .. _WAVE_FUNCTION_.REORDER MO: .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 .. index:: .ORBROT .. _WAVE_FUNCTION_.ORBROT: .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 :ref:`orbital_strings` of orbitals to rotate. **Post-SCF orbital manipulations** ================================== .. index:: .POST SCF REORDER MO .. _WAVE_FUNCTION_.POST SCF REORDER MO: .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 .. index:: .PHCOEF .. _WAVE_FUNCTION_.PHCOEF: .PHCOEF ------- Phase adjustment of coefficients DFCOEF: make the largest element of a given orbital real and positive. .. index:: .KRCI .. _WAVE_FUNCTION_.KRCI: .KRCI ----- Activates the :ref:`*KRCI` module for the calculation of ground and excited states at the relativistic CI level. .. index:: .KRMCSCF .. _WAVE_FUNCTION_.KRMCSCF: .KRMCSCF -------- Activates the :ref:`*KRMCSCF` module for the optimization of ground and excited states (in other than the ground state symmetry) at the relativistic MCSCF level. .. index:: .LAPLCE .. _WAVE_FUNCTION_.LAPLCE: .LAPLCE ------- Activates the :ref:`*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.