Larger systems#

Note

This section is to be added, and currently contains only internal notes of what will eventually be included.

In this chapter we will consider some aspects which are important for considering larger systems. These include:

  • Cost-saving measures

  • Inclusion of an environment

  • Coupling to molecular dynamics simulations

  • The building-block principle

Most of the examples provided here are have been calculated on a larger cluster, so directly running the scripts on a laptop is not advised. They are here included as static core, with results taken from separate calculations.

Valence-to-core X-ray emission spectra#

Will considering transition metal complex with low degree of static correlation, such that TDDFT and ADC can be used.

Find experimental measurements and consider using:

  1. Overlap

  2. TDDFT

  3. ADC (ideally)

X-ray absorption spectrum of solvated system#

Cost-saving measures#

  • Tailor CVS space

  • Use of ECP:s

Uracil with CVS-ADC(2)-x#

Consider uracil (or some similar system) with CVS-ADC(2)-x. Consider subjects such as

  1. Gas phase

  2. Environment with PE

Phthalocyanine with TDDFT#

Consider phthalocyanine (or some similar system) with TDDFT. Focus on just making it work, so not necessarily including an environment.

X-ray emission spectrum of solvated system#

Uracil with ADC(2)#

Consider uracil (or some similar system) with ADC(2)-x

  1. Gas phase

  2. Environment with PE

Also could discuss the impact of double-excitations, which may necessitate ADC(3/2)

Phthalocyanine with DFT#

Consider phthalocyanine (or some similar system) with TDDFT and DFT overlap (compare and contrast). Focus on just making it work, so not necessarily including an environment.

Coupling to molecular dynamics#

Maybe include this, although it may be tricky. Examples could include:

  1. Dynamics + XAS

  2. Dynamics + XES

  3. Inclusion of environment

  4. Core-hole dynamics