From efe00a745e11d4953a904856dc2abd925b095a59 Mon Sep 17 00:00:00 2001 From: Sergey Yurchenko Date: Sat, 27 Apr 2024 14:07:07 +0100 Subject: [PATCH] Update outputs.rst --- docs/source/outputs.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/source/outputs.rst b/docs/source/outputs.rst index 056c9a3..12257c7 100644 --- a/docs/source/outputs.rst +++ b/docs/source/outputs.rst @@ -111,7 +111,7 @@ An example from a :math:`J=2` calculation on PF\ :sub:`3` is shown below. In this case the energies are from the doubly degenerate :math:`E` symmetry class. The first two rows are pure rotational states. The ``j k t`` section for these two states are ``2 2 0`` and ``2 1 0`` respectively. This means the total angular momentum is 2 and the projection of the angular momentum onto an axis (usually the :math:`z`-axis is chosen) is 2 and 1 respectively. The third and fourth row are ro-vibrational states with the same vibrational quantum numbers :math:`v_1, v_2,\ldots,`, but different values of :math:`K`. The non-rigourous quantum numbers :math:`K` and :math:`v_i` are defined using the largest eigen-coefficient approach and are approximate. They represent the measure of how the given wavefunction is similar to a single selected basis set function selected as the largest contribution the corresponding expansion. The quality of the assignment can be judged based on the expansion eigen-coefficients (column with numbers :math:`\le 1` and two decimal points): coefficients smaller than 0.7 indicate that the corresponding quantum number are less reliable. Due to this approximate nature of the TROVE quantum numbers, the TROVE assignment is usually not complete and unambiguous. It is common to find states with duplicate assignments as well as some missing combinations. -In order to help resolve ensuing ambiguity and degeneracies, the quantum numbers from the second largest contribution can be printed. This feature can be activated using the ``NASSIGNMENTS`` keyword as part of the ``PRINT`` section. The section can appear anywhere in main body of the input file, for exmaple: +In order to help resolve ensuing ambiguity and degeneracies, the quantum numbers from the second largest contribution can be printed. This feature can be activated using the ``NASSIGNMENTS`` keyword as part of the ``PRINT`` section. The section can appear anywhere in main body of the input file, for example: :: DIAGONALIZER