TEXT   19

wave function

Guest on 19th May 2022 03:21:54 PM

  1. :orphan:
  2.  
  3.  
  4. .. index:: **WAVE FUNCTION
  5. .. _**WAVE FUNCTION:
  6.  
  7. =================
  8. \*\*WAVE FUNCTION
  9. =================
  10.  
  11.  
  12. **Get the wave function**
  13. =========================
  14.  
  15. This section allows the specification of which wave function module(s)
  16. to activate. By default no modules are activated. To activate any of
  17. these modules you must also specify :ref:`DIRAC_.WAVE FUNCTION`
  18. under :ref:`**DIRAC`,
  19. otherwise this input is not read.
  20.  
  21. Note that the order below specifies the order in which the different
  22. modules are called if you ask for more than one.
  23.  
  24.  
  25. .. index:: .SCF
  26. .. _WAVE_FUNCTION_.SCF:
  27.  
  28. .SCF
  29. ----
  30.  
  31. Activates the Hartree-Fock/Kohn-Sham module.
  32.  
  33. Specification of the SCF module can be given in the :ref:`*SCF` subsection.
  34.  
  35. If :ref:`HAMILTONIAN_.DFT` has been specified
  36. under :ref:`**HAMILTONIAN`, then a
  37. Kohn-Sham calculation will be performed, otherwise a Hartree-Fock
  38. calculation will be performed.
  39.  
  40.  
  41. .. index:: .RESOLVE
  42. .. _WAVE_FUNCTION_.RESOLVE:
  43.  
  44. .RESOLVE
  45. --------
  46.  
  47. Resolve open-shell states: do a small CI calculation to get the
  48. individual energies of the states present in an
  49. average-of-configurations open-shell Hartree-Fock calculation (see
  50. :ref:`*RESOLVE`).
  51.  
  52. .. index:: .COSCI
  53. .. _WAVE_FUNCTION_.COSCI:
  54.  
  55. .COSCI
  56. ------
  57.  
  58. Activates advanced COSCI method, see :ref:`*COSCI`.
  59.  
  60.  
  61. .. index:: .MP2
  62. .. _WAVE_FUNCTION_.MP2:
  63.  
  64. .MP2
  65. ----
  66.  
  67. Activates :ref:`*MP2CAL`.
  68.  
  69.  
  70. .. index:: .MVO
  71. .. _WAVE_FUNCTION_.MVO:
  72.  
  73. .MVO
  74. ----
  75.  
  76. Calculate modified virtual orbitals (see :ref:`*MVOCAL`).
  77.  
  78. .. index:: .MP2 NO
  79. .. _WAVE_FUNCTION_.MP2 NO:
  80.  
  81. .MP2 NO
  82. -------
  83.  
  84. Activates the :ref:`*MP2 NO` module to calculate MP2 natural orbitals.
  85.  
  86. .. index:: .RELCCSD
  87. .. _WAVE_FUNCTION_.RELCCSD:
  88.  
  89. .RELCCSD
  90. --------
  91.  
  92. Activates the  :ref:`**RELCC`
  93. (and the :ref:`**MOLTRA`
  94. module to get 4-index
  95. transformed integrals).
  96.  
  97. By default, molecular orbitals with orbital energy between -10 and +20
  98. hartree (a.u.) are included, this can be modified in the
  99. :ref:`**MOLTRA` section.
  100.  
  101.  
  102. .. index:: .RELADC
  103. .. _WAVE_FUNCTION_.RELADC:
  104.  
  105. .RELADC
  106. -------
  107.  
  108. Activates the :ref:`RELADC` and
  109. calculates the single and double ionization spectra by the (A)lgebraic (D)iagrammatic
  110. (C)onstruction ADC. Also activates the :ref:`**MOLTRA`
  111. module to get 4-index
  112. transformed integrals.
  113.  
  114.  
  115. .. index:: .POLPRP
  116. .. _WAVE_FUNCTION_.POLPRP:
  117.  
  118. .POLPRP
  119. -------
  120.  
  121. Activates the :ref:`**POLPRP` module for
  122. calculation of the excitation spectrum by the strict or extended second order
  123. (A)lgebraic (D)iagrammatic (C)onstruction ADC. Also activates the :ref:`**MOLTRA`
  124. module to get 4-index transformed integrals.
  125.  
  126.  
  127. .. index:: .DIRRCI
  128. .. _WAVE_FUNCTION_.DIRRCI:
  129.  
  130. .DIRRCI
  131. -------
  132.  
  133. Activates the MOLFDIR CI module (and also the
  134. :ref:`**MOLTRA`  module to get 4-index transformed integrals).
  135.  
  136. Specification of input for the MOLFDIR CI module is given in
  137. the :ref:`DIRRCI`  and :ref:`GOSCIP` sections.
  138.  
  139. By default, molecular orbitals with orbital energy between -10 and +20
  140. hartree (a.u.) are included, this can be modified in the
  141. :ref:`**MOLTRA`  section.
  142.  
  143.  
  144. .. index:: .LUCITA
  145. .. _WAVE_FUNCTION_.LUCITA:
  146.  
  147. .LUCITA
  148. -------
  149.  
  150. Activates the :ref:`*LUCITA` (and
  151. the :ref:`**MOLTRA` module to get 4-index
  152. transformed integrals).
  153.  
  154. By default, molecular orbitals with orbital energy between -10 and +20
  155. hartree (a.u.) are included, this can be modified in the
  156. :ref:`**MOLTRA` section.
  157.  
  158.  
  159. **Pre-SCF orbital manipulations**
  160. =================================
  161.  
  162. .. index:: .REORDER MO
  163. .. _WAVE_FUNCTION_.REORDER MO:
  164.  
  165. .REORDER MO
  166. -----------
  167.  
  168. Interchange initial molecular orbitals prior to the SCF-calculation. The
  169. start orbitals from DFCOEF are read and reordered.
  170.  
  171. For each fermion irrep give the new order of orbitals.
  172.  
  173. *Example:*
  174.  
  175. ::
  176.  
  177.     .REORDER MO'S
  178.     1..8,10,9
  179.  
  180.  
  181. .. index:: .ORBROT
  182. .. _WAVE_FUNCTION_.ORBROT:
  183.  
  184. .ORBROT
  185. -------
  186.  
  187. Jacobi rotations between pairs of orbitals.
  188.  
  189. On the line following the keyword, give first the rotation angle, then
  190. on the following line(s) for each fermion irrep, give an :ref:`orbital_strings`
  191. of orbitals to
  192. rotate.
  193.  
  194.  
  195. **Post-SCF orbital manipulations**
  196. ==================================
  197.  
  198. .. index:: .POST SCF REORDER MO
  199. .. _WAVE_FUNCTION_.POST SCF REORDER MO:
  200.  
  201. .POST SCF REORDER MO
  202. --------------------
  203.  
  204. Interchange converged molecular orbitals. The orbitals from DFCOEF are
  205. read and reordered just before exiting the SCF subroutine.
  206.  
  207. For each fermion irrep give the new order of orbitals.
  208.  
  209. *Example:*
  210.  
  211. ::
  212.  
  213.     .POST DHF REORDER MO'S
  214.     1..8,10,9
  215.  
  216.  
  217. .. index:: .PHCOEF
  218. .. _WAVE_FUNCTION_.PHCOEF:
  219.  
  220. .PHCOEF
  221. -------
  222.  
  223. Phase adjustment of coefficients DFCOEF: make the largest element of a
  224. given orbital real and positive.
  225.  
  226.  
  227. .. index:: .KRCI
  228. .. _WAVE_FUNCTION_.KRCI:
  229.  
  230. .KRCI
  231. -----
  232.  
  233. Activates the :ref:`*KRCI` module
  234. for the calculation of ground and excited states at the relativistic CI level.
  235.  
  236. .. index:: .KRMCSCF
  237. .. _WAVE_FUNCTION_.KRMCSCF:
  238.  
  239. .KRMCSCF
  240. --------
  241.  
  242. Activates the :ref:`*KRMCSCF`
  243. module for the optimization of ground and excited states (in other than the ground state symmetry)
  244. at the relativistic MCSCF level.

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