Incorrect sintax in Dalton plug-in and Dalton UV-Vis spectra generator

Development
1

Hi everybody!
I’m an italian undergraduate student. I’m new in the field of computational
chemistry.

I found that in Dalton input plugin when I ask for excitation energy it
reports:

**DALTON INPUT

.RUN PROPERTIES

**WAVE FUNCTIONS

.HF

**PROPERTIES

.EXCITA

8

**END OF DALTON INPUT

This doesn’t work for me, I think the correct sintax would be:

**DALTON INPUT
.RUN PROPERTIES
**WAVE FUNCTIONS
.HF
**PROPERTIES
.EXCITA
*EXCITA
.NEXCIT
8
**END OF DALTON INPUT

Maybe I’ll try to develop a UV-Vis spectra generator from Dalton output for
my undegraduate thesis.
Do you think it could be an useful plugin to implement?

Thank you in advance for your replies.

–
Paolo Posocco

2

Maybe I’ll try to develop a UV-Vis spectra generator from Dalton output for my undegraduate thesis.
Do you think it could be an useful plugin to implement?

That would be great. One part would be cleaning up the input syntax (should be easy). The second part would be to help improve the Dalton output parser to read the UV-Vis (i.e., excitation energies, oscillator strengths, etc.) for Open Babel.

Hope that helps,
-Geoff