@GeoffHutchison I wouldn't trust this paper as far as I can throw it (after 40 years I mean, not anymore). It may serve as a reminder that HF is insufficient for many molecules, but especially anions.
The search:
http://chemistry.stackexchange.com/search?q=title%3Aquestion
brings up some 63 odd questions. Some of them are closed, some are actually pertaining to specific questions on particular exams, but most are suffering from having a poor and/or non-descriptive title.
This is no emergenc...
@Martin agreed. It has numerous problems, including the two different forms are ignored. Judging fro the date, I expect it was HF with a minimal basis set (i.e., they don't even mention basis).
Is there a method you'd like to try? I'm running CCSD optimizations, but that might take a weekend on my older workstation.
@GeoffHutchison I vaguely remember they mention ab initio MO-SCF, which is an also often used as synonym for HF. I do not remember reading anything particular about as basis set, but assuming minimal basis seems reasonable. They probably had to whole the input cards manually, too.
@GeoffHutchison If you are already doing these heavy calculations, then there is nothing more to add. I don't think this has to be treated as a multi reference case, so that should be more than efficient. There is still the problem with the negative charge though, not always well covered by electronic structure theory.
My current standard method is density fitted bp86 with the ahlrichs triple zeta basis. I would like to do more in some cases, but my resources are limited.
@GeoffHutchison and/or @LordStryker I was planning on doing some UV-vis calculations. I am thinking about doing CASPT2 stuffs as it is a fairly complicated system. Do you know a tutorial for these kinds of calculations and/ or recommendations?
@Dissenter Indeed, this was the best they could do. Improvements in theoretical chemistry and Moore's Law have come a long way.
Unofficially, I'd take any computational paper published before mid-90s with a large grain of salt.
@Martin CASPT2 is out of my area of expertise - more for Ken Jordan (down the hall) or his group. I think the general rule of thumb is to ask people who have done similar calculations (e.g., in a forum for Molcas or whatever program you're using).
Setting the active space correctly is the main challenge and usually requires some exploration.
@Martin I too do not have any experience with that type of work. I've been lucky that I've never had to do something that involves defining an active space.
I think as we graduate, it's good to encourage visits from related sites, particularly Physics.SE, Biology.SE, etc.
I often find some questions on Chemistry.SE that could easily be on Physics and vice-versa.
I'd like to encourage supporting a Meta.SE feature request for sharing questions betwee...
The search:
http://chemistry.stackexchange.com/search?q=title%3Aquestion
brings up some 63 odd questions. Some of them are closed, some are actually pertaining to specific questions on particular exams, but most are suffering from having a poor and/or non-descriptive title.
This is no emergenc...
I think as we graduate, it's good to encourage visits from related sites, particularly Physics.SE, Biology.SE, etc.
I often find some questions on Chemistry.SE that could easily be on Physics and vice-versa.
I'd like to encourage supporting a Meta.SE feature request for sharing questions betwee...
The Periodic Table
The Periodic Table