TEXT   21

properties

Guest on 19th May 2022 03:23:19 PM

  1. :orphan:
  2.  
  3.  
  4. .. index:: **PROPERTIES
  5. .. _**PROPERTIES:
  6.  
  7. ==============
  8. \*\*PROPERTIES
  9. ==============
  10.  
  11. This section allows for the evaluation of a large number of molecular
  12. properties. Available properties include:
  13.  
  14. -  Expectation values (e.g. dipole moment and electric field gradients).
  15.  
  16. -  Linear response properties (e.g. polarizability and NMR parameters).
  17.  
  18. -  Quadratic response properties (e.g. hyperpolarizabilities).
  19.  
  20. For convenience some common properties can be specified directly in this
  21. section, which means that the user in principle does not need to know
  22. how they are calculated. Note, however, that response functions are by
  23. default static, but frequencies can be added in the relevant
  24. subsections.
  25.  
  26. Properties which are not predefined must be specified in detail in the
  27. relevant input section (see :ref:`one_electron_operators`).
  28.  
  29. By default no properties are calculated.
  30.  
  31. General control statements
  32. ==========================
  33.  
  34. .. index:: .PRINT
  35. .. _PROPERTIES_.PRINT:
  36.  
  37. .PRINT
  38. ------
  39.  
  40. Print level.
  41.  
  42. *Default:*
  43.  
  44. ::
  45.  
  46.     .PRINT
  47.      0
  48.  
  49. .. index:: .ABUNDANCIES
  50. .. _PROPERTIES_.ABUNDANCIES:
  51.  
  52. .ABUNDANCIES
  53. ------------
  54.  
  55. For properties that make reference to isotopes, give threshold level (in
  56. % abundance) for isotopes to print.
  57.  
  58. *Default:*
  59.  
  60. ::
  61.  
  62.     .ABUNDANCIES
  63.      1.0
  64.  
  65. .. index:: .RKBIMP
  66. .. _PROPERTIES_.RKBIMP:
  67.  
  68. .RKBIMP
  69. -------
  70.  
  71. Import coefficients calculated with restricted kinetic balance (RKB) in
  72. a calculation using unrestricted kinetic balance (UKB). This option is a
  73. simple way to generated restricted magnetic balance for the calculation
  74. of NMR shieldings. This option works in the general SO case, but not in
  75. the spinfree case since spinfree calculations are not possible with UKB.
  76.  
  77. .. index:: .NOPCTR
  78. .. _PROPERTIES_.NOPCTR:
  79.  
  80. .NOPCTR
  81. -------
  82.  
  83. In two-component infinite-order relativistic calculations (with :ref:`HAMILTONIAN_.X2C`) take only LL block
  84. of four-component property operators to avoid the picture change transformation.
  85. Experimental option, use with care.
  86.  
  87.  
  88. Predefined electric properties
  89. ==============================
  90.  
  91. .. index:: .DIPOLE
  92. .. _PROPERTIES_.DIPOLE:
  93.  
  94. .DIPOLE
  95. -------
  96.  
  97. Evaluate the electronic dipole moment (expectation value).
  98.  
  99. .. index:: .QUADRUPOLE
  100. .. _PROPERTIES_.QUADRUPOLE:
  101.  
  102. .QUADRUPOLE
  103. -----------
  104.  
  105. Evaluate the electronic quadrupole moment (expectation value).
  106.  
  107. .. index:: .EFG
  108. .. _PROPERTIES_.EFG:
  109.  
  110. .EFG
  111. ----
  112.  
  113. Evaluate electric field gradients (expectation values).
  114.  
  115. Atomic centers may be restricted with :ref:`INTEGRALS_.SELECT` under :ref:`**INTEGRALS`.
  116.  
  117. .. index:: .NQCC
  118. .. _PROPERTIES_.NQCC:
  119.  
  120. .NQCC
  121. -----
  122.  
  123. Evaluate nuclear quadrupole coupling constants (expectation values).
  124.  
  125. Atomic centers may be restricted with :ref:`INTEGRALS_.SELECT` under :ref:`**INTEGRALS`.
  126.  
  127. .. index:: .POLARIZABILITY
  128. .. _PROPERTIES_.POLARIZABILITY:
  129.  
  130. .POLARIZABILITY
  131. ---------------
  132.  
  133. Evaluate the static electronic dipole polarizability tensor (linear
  134. response).
  135.  
  136. .. index:: .FIRST ORDER HYPERPOLARIZABILITY
  137. .. _PROPERTIES_.FIRST ORDER HYPERPOLARIZABILITY:
  138.  
  139. .FIRST ORDER HYPERPOLARIZABILITY
  140. --------------------------------
  141.  
  142. Evaluate static electronic dipole first-order hyperpolarizability tensor
  143. (quadratic response). Results are also given for the static electronic
  144. dipole polarizability.
  145.  
  146. .. index:: .VERDET
  147. .. _PROPERTIES_.VERDET:
  148.  
  149. .VERDET
  150. -------
  151.  
  152. Evaluate Verdet constants :cite:`Ekstrom2005`
  153. (quadratic response) for a dynamic electric field corresponding to Ruby
  154. laser wavelength of 694 nm and a static magnetic field along the
  155. propagation direction of the light beam (in this case, the default
  156. frequencies of the quadratic response function thus become
  157. ω\ :sub:`*B*`\  = 0.0656 and ω\ :sub:`*C*`\  = 0.0). A Verdet
  158. calculation cannot be specified in combination with other quadratic
  159. response calculations.
  160.  
  161. The frequencies can be changed using :ref:`QUADRATIC_RESPONSE_.B FREQ` in :ref:`*QUADRATIC RESPONSE`.
  162.  
  163. .. index:: .TWO-PHOTON
  164. .. _PROPERTIES_.TWO-PHOTON:
  165.  
  166. .TWO-PHOTON
  167. -----------
  168.  
  169. Evaluate two-photon absorption cross sections (quadratic response). Give
  170. the number of desired states in each boson symmetry. Cannot be specified
  171. in combination with other quadratic response calculations.
  172.  
  173. *Example:* Point group with four boson irreps, (e.g.
  174. *C*\ :sub:`2*v*`\ ).
  175.  
  176. ::
  177.  
  178.     .TWO-PHOTON
  179.      5 5 5 0
  180.  
  181. Predefined magnetic properties
  182. ==============================
  183.  
  184. .. index:: .NMR
  185. .. _PROPERTIES_.NMR:
  186.  
  187. .NMR
  188. ----
  189.  
  190. Evaluate nuclear magnetic shieldings and indirect spin-spin couplings
  191. (linear response).
  192.  
  193. Atomic centers may be restricted with :ref:`INTEGRALS_.SELECT` under :ref:`**INTEGRALS`.
  194.  
  195. .. index:: .SHIELDING
  196. .. _PROPERTIES_.SHIELDING:
  197.  
  198. .SHIELDING
  199. ----------
  200.  
  201. Evaluate nuclear magnetic shieldings (linear response). :ref:`PROPERTIES_.PRINT`
  202. 2 gives tensor and longer output. The :ref:`PROPERTIES_.PRINT` 4
  203. gives the raw values in symmetry coordinates as well.
  204.  
  205. Atomic centers may be restricted with :ref:`INTEGRALS_.SELECT` under :ref:`**INTEGRALS`.
  206.  
  207. .. index:: .MAGNET
  208. .. _PROPERTIES_.MAGNET:
  209.  
  210. .MAGNET
  211. -------
  212.  
  213. Evaluate the magnetic susceptibilities tensor (linear response and
  214. expectation values).
  215.  
  216. .. index:: .SPIN-SPIN COUPLING
  217. .. _PROPERTIES_.SPIN-SPIN COUPLING:
  218.  
  219. .SPIN-SPIN COUPLING
  220. -------------------
  221.  
  222. Evaluate indirect spin-spin couplings (linear response).
  223.  
  224. Atomic centers may be restricted with :ref:`INTEGRALS_.SELECT` under :ref:`**INTEGRALS`.
  225.  
  226. .. index:: .DSO
  227. .. _PROPERTIES_.DSO:
  228.  
  229. .DSO
  230. ----
  231.  
  232. Evaluate the diamagnetic contribution to indirect spin-spin couplings as
  233. an expectation value.
  234.  
  235. Atomic centers may be restricted with :ref:`INTEGRALS_.SELECT` under :ref:`**INTEGRALS`.
  236.  
  237. .. index:: .NSTDIAMAGNETIC
  238. .. _PROPERTIES_.NSTDIAMAGNETIC:
  239.  
  240. .NSTDIAMAGNETIC
  241. ---------------
  242.  
  243. Evaluate the diamagnetic contribution to nuclear magnetic shieldings as
  244. an expectation value.
  245.  
  246. Atomic centers may be restricted with :ref:`INTEGRALS_.SELECT` under :ref:`**INTEGRALS`.
  247.  
  248. Other predefined properties
  249. ===========================
  250.  
  251. .. index:: .MOLGRD
  252. .. _PROPERTIES_.MOLGRD:
  253.  
  254. .MOLGRD
  255. -------
  256.  
  257. Evaluate the molecular gradient, i.e.
  258.  
  259. .. math::
  260.  
  261.   \frac{\partial E}{\partial \mathbf{X}_A}
  262.  
  263. where :math:`\mathbf{X}_{A}` are the coordinates of the nuclei. This
  264. is an expectation value of one- and two-electron operators. Normally the
  265. molecular gradient evaluation is not invoked explicitly with this
  266. keyword but rather implicitly in the geometry optimization module.
  267.  
  268. .. index:: .PVC
  269. .. _PROPERTIES_.PVC:
  270.  
  271. .PVC
  272. ----
  273.  
  274. Calculate matrix elements over the nuclear spin-independent
  275. parity-violating operator, e.g. calculate energy differences between
  276. enantiomers, see :cite:`Laerdahl1999` .
  277.  
  278. .. index:: .RHONUC
  279. .. _PROPERTIES_.RHONUC:
  280.  
  281. .RHONUC
  282. -------
  283.  
  284. Calculate electronic density at the nucleus(nuclei).
  285.  
  286. Atomic centers may be restricted with :ref:`INTEGRALS_.SELECT` under :ref:`**INTEGRALS`.
  287.  
  288. .. index:: .EFFDEN
  289. .. _PROPERTIES_.EFFDEN:
  290.  
  291. .EFFDEN
  292. -------
  293.  
  294. Calculate effective electronic density at the
  295. nucleus(nuclei), :cite:`Knecht2011`.
  296.  
  297. Atomic centers may be restricted with :ref:`INTEGRALS_.SELECT` under :ref:`**INTEGRALS

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