ECD spectrum of a large molecule

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leonardo
Posts: 1
Joined: 16 Nov 2015, 08:49
First name(s): Leonardo
Last name(s): Espinosa
Affiliation: Aalto University
Country: Finland

ECD spectrum of a large molecule

Post by leonardo » 17 Nov 2015, 17:52

Hi LSDalton users,

I'm studying the dichroic response of large molecules. I successfully managed to run dalton and the results on small benchmark systems are really good. However because the size of my system (around 600 electrons)
LSdalton seems to be more convenient for my research. I've tried to run on the same benchmark systems but I'm not able to run successfully the code. I've tried:

**WAVE FUNCTIONS
.DFT
CAMB3LYP
**RESPONS
.NEXCIT
5
.ECD
*END OF INPUT

or

**WAVE FUNCTIONS
.DFT
CAMB3LYP
**RESPONS
.ECD
.NEXCIT
5
*END OF INPUT

I've been checking both manuals and no clue about how to run ECD calculations with LSdalton. Any suggestion or idea? Checking the literature it seems that it is possible to use the CPP
method for this type of calculations, but I didn't find any example.

Thanks in advance,

Regards,

leonardo

tkjaer
Posts: 300
Joined: 27 Aug 2013, 20:35
First name(s): Thomas
Last name(s): Kjaergaard

Re: ECD spectrum of a large molecule

Post by tkjaer » 17 Nov 2015, 19:19

LSDalton do not have ECD capabilities at the moment.

As far as I know all the basic building blocks are there but no one have put the pieces together and made a .ECD keyword.

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