Whattatitle

Introduction

In the olden days, before the light of dawn, there was a man named Krüger.

(Fonzé 1995)

references (Hansson 1998) (Kollman 2000) (Mikulskis 2011)

Computational Details

All calculations were done in the Dalton(Aidas 2013) program.

Theory

The transition density matrix between the groundstate \(i\) and the excited state \(a\) is \[\rho^T_{J,ia}(r) = \rho^g_{J,i}(r) - \rho^e_{J,a}(r)\]

The coupling between the excited state \(i\) on molecule \(I\) and excited state \(j\) on molecule \(J\) is \[V_{IJ} = \iint \mathrm{d}r \, \mathrm{d}r' \frac{\rho^T_{I,ia}(r)\rho^T_{J,jb}(r')}{|r-r'|}\]

Potential Derived Charges

Surfaces

PCM Surface

This surface is generated in [GAMESS][1] using the [FIXPVA][1] scheme. The surface consist of a single layer.

`r = range(1.2, 4.2, 0.2)`

Tests were carried out for two point densities

  • low: 60
  • medium: 240

Kollman surface

Better known in [Gaussian][2] as an MK surface. The surface consists of

  • 1 or 4 layers. The default is 4.

  • The first layer is scaled as

    rscal = range(1.4, 4.2, 0.2)

  • subsequent layers (if included) are scaled by 0.2 as

    rinc = range(0.0, 0.8, 0.2)

The filename convention is

`ff_i_j_k.mep`

where

  • ff: filename
  • i: nlayers
  • j: rscal
  • k: rinc

Mixed mode

Test the use of evaluating the charges on chromophore A with a surface around the target, i.e. chromophore B.