To make the last point clear, assume the following situation: SPINorbit Spin-orbit interaction matrix elements will be computed. In the future, other programs may add dynamic correlation estimates in a similar way. Note, however, that most of the problems described above can be solved by performing state-averaged RASSCF calculations. The algorithm computes the scalar product of the amplitudes of different states in two consecutive steps. Also in this case, the natural orbitals will probably offer a clue to how to get rid of the problem. You can set up such links yourself, or else you can specify file names to use by the keyword IPHNames.
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This is necessary on some platforms in order to store large amounts of data. MESO Demand for printing matrix elements of all selected one-electron properties, over the spin-orbit states. The latter is a very efficient diagnostic, since it describes the RASSCF states in terms of one single wave-function basis set. DIPR The next entry gives the threshold for printing dipole intensities.
They will be written, formatted, commented, and followed by natural occupancy numbers, on one file each. It is extensively used for computing dipole oscillator strengths, but any one-electron operator, for which the Seward has computed integrals to the ORDINT file, can be used, not just dipole moment components.
To make the last point clear, assume the following situation: These states are supposed to interact strongly, at least within some range of interatomic distances.
HDIAg The next entry or entries gives an energy for each wave function, to replace the diagonal elements of the Hamiltonian matrix. Association between individually optimized states and the fassi electronic eigenstates is often not clear, when the calculation involves several or many excited states.
Rassi – Wikipedia
The default value is 0. Apart from computing oscillator strengths, overlaps and Hamiltonian matrix elements can be used to compute electron transfer rates, or to form quasi-diabatic states and reexpress matrix elements over a basis of such states. The keyword is ignored unless an SO hamiltonian is actually computed. The output lines with energy for each spin-orbit state will be annotated with the approximate J and Omega quantum numbers. SHIFt The next entry or entries gives an energy shift for each wave function, to be added to diagonal elements of the Hamiltonian matrix.
You must set up the other files yourself. This situation is the one we usually assume, if no further information is available. The erratic non-convergent, or the too slowly convergent, error mode is to a large extent spanned by the few lowest RASSCF wave functions. OMEGa For spin-orbit calculations with linear molecules, only: NATOrb The next entry gives the number of eigenstates, for which natural orbitals will be computed.
In this case no further lines are required.
This is necessary to ensure that the shift does not introduce artificial interactions. OVERlaps Print out the overlap integrals between the various orbital sets. Consider the case of transition metal chemistry, where there is in general two or more electronic states involved.
XVES Demand for printing expectation eassi of all selected one-electron properties, for the spin-free eigenstates.
In no tassi with a single orbital set do we obtain the avoided crossings, where one switches from one diabatic state to another. In the future, other programs may add dynamic correlation estimates in a similar way. This keyword has no effect unless the SPIN keyword has been used. It will contain the transition density matrix computed by Rassi. The first file corresponds to the current iteration, the second file is the one from the previous iteration taken as a reference.
This choice is effective only in combination with the LK screening. Spin-orbit interaction matrix elements over the spin components of the spin-free eigenstates will be printed, unless smaller than this rassii.
A value of 0. The output lines with energy for each spin-orbit state will be annotated with the approximate Omega quantum number. The algorithm computes the scalar product of the amplitudes of different states in two consecutive steps.