Search found 2 matches

by thomasmalcomson
22 Sep 2020, 10:16
Forum: Running Dalton
Topic: PCM failure - TOO MANY VERTICES IN TESSERA
Replies: 0
Views: 2150

PCM failure - TOO MANY VERTICES IN TESSERA

I have been having issues running QR-DFT calculations using PCM in Dalton2018 for some moderately sized complexes: The input is currently: **DALTON INPUT .DIRECT .RUN WAVE FUNCTIONS .RUN RESPONSE *PCM .SOLVNT WATER .NEQRSP *PCMCAV **INTEGRAL .NOSUP .DIPLEN **WAVE FUNCTIONS .DFT CAMB3LYP *ORBITALS .N...
by thomasmalcomson
04 Sep 2020, 10:40
Forum: Running Dalton
Topic: QR-DFT cross-section equation
Replies: 1
Views: 1363

QR-DFT cross-section equation

I'm looking for a bit of clarification on the form of the equation utilised to convert from the transition probabilities ('delta'(TP)) to the cross sectional values ('sigma'(TP)) provided in the output table. The equation is quoted in the .out file as having the form: 8*pi^3*alpha^2*hbar/e^4 * E^2*D...