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Directives for evaluation of
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DALTON Reference Manual
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Vibrational analysis: *VIBANA
Contents
Index
Linear and non-linear response functions, RESPONSE
Subsections
Directives for evaluation of molecular response functions
General:
**RESPONSE
Linear response calculation:
*LINEAR
Linear response excitation energies calculation:
*LINEAR with .SINGLE RESIDUE
Quadratic response calculation:
*QUADRA
Quadratic response calculation of second order transition moments:
*QUADRA with .SINGLE RESIDUE
Quadratic response calculation of transition moments between excited states:
*QUADRA with .DOUBLE RESIDUE
Cubic response calculation:
*CUBIC
Cubic response calculation of third-order transition moments:
*CUBIC with .SINGLE RESIDUE
Cubic response calculation of second order moments between excited states and excited state polarizabilities:
*CUBIC with .DOUBLE RESIDUE
Module for C6, C8, C10 coefficients and more
*C6
Electron Spin Resonance:
*ESR
Hyperfine coupling
Zero-field splitting:
.ZFS
Electronic g-tensors:
.G-TENSOR
Dalton Manual - Release 1.2.1
