I am looking for a relatively computationally inexpensive method (and possibly: software) to compute magnetic transition dipole moments between the excited states of a medium size molecule (12 heavy atoms). I need it to simulate an MCD spectrum with vibronic resolution using the sum-over-states method of obtaining the B terms.
I will be grateful for any suggestion.
Marcin
Dear Marcin Andrzejak,
Nice to hear from you. I hope you can use Gaussian 09 package to do the same. It will give you accurate value of dipole moments even in excited states and also you can do the partial density of states and total density of states calculation using Gaussian's output.
Regards,
V.Ragavendran
Thanks for the suggestion :) For all I know, however, the only method that is implemented in Gaussian, which would give magnetic transition dipole moments between the excited states is CIS. I am looking for something more accurate. Is there an alternative?
Of course, CASSCF would do the trick, but for my system there would be severe problems with the active space choice (different natures of the excited states I need to deal with) so I'd rather avoid CAS if possible.
You can use Dalton software and calculate the magnetic transition dipole moments...
Thanks, Rashid! In fact I have tried using Dalton to compute MCD (B terms) with the CCMCD procedure, but it adopts the derivative procedure and gives a combined, two-photon electric-magnetic transition moments. I am not sure whether the magnetic transition dipole moments can be extracted from them in any way, as the mediating states are not specified.
Is there any other way to make the program to compute the magnetic transition moments between a pair of excited states? Which procedures one should use?
Please, help me out as I am not overly familiar with Dalton.
Yours
Marcin
Dear Marcin,
It seems that your system looks like little complicated and I think that you can use firefly or sparton like softwares for your calculation. I am not sure that upto what extend they work on your molecule. And one more suggestion I can give is to use Q-chem. It solves all sort of problems in a ultrafast manner and even large systems will also gets solved.
Hope it may works.............
Thank you! I will try to find out what Firefly can do. Hopefully Dalton may do these calculations, although I have not figured out yet how to make the program do what I need ;)
Marcin
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