@Martin-マーチン Thanks. Sorry for writing so much! The much shorter message on 2 March 2021 is a better summary! After seeing Tyberius's comment, I've voted to close this one:
This question has an answer on the Chemistry Stack Exchange: Understanding group theory easily and quickly
Take the $C_{3v}$ group as an example, which character table is shown below:
What's the meaning of linear functions, quadratic functions, and cubic functions for different irreducible repr...
This time we can hopefully close the question before we run into the problem of starting to get answers on MMSE, since Porphyrin's answer on Chem.SE seems to answer the question already (in the image that labels each part of the character table, which also happens to be C3v again!).
@Tyberius Do you think it's something we can "hammer" closed? I voted to close it as "off-topic" because questions that already have an answer somewhere else could be considered "off-topic" and the "duplicate" option doesn't allow us to use a cross-site duplicate.
One issue might be that closing the question doesn't leave us room for other users to add alternative/additional answers, and the Chem.SE question is closed, but perhaps the Chem.SE question could be edited to the point where it can be re-opened to allow more answers should anyone want to add more, @Martin-マーチン can tell us whether that's a bad or good idea though.
@NikeDattani I agree with closing it. If someone comes along and feels they can add some perspective that isn't already addressed in the Chem SE post (and isn't better suited for there), I can just reopen it.
@Tyberius Okay. I've also updated my banner at the top to mention that. I think the message "This question does not appear to be about Matter Modeling principles or software. It is not currently accepting answers" looks a bit silly though, is there a way we can customize that a bit?
@NikeDattani We have to find some common ground on how to handle questions, especially since we have quite a few that would in hindsight fit better in here. Anyway, I admit I overreacted on that one. I like working together to also find the best answers to these /such questions.
I'm pretty sure we can find a few questions about that on physics and maths, this is just something a group of people need.
@Martin-マーチン Oh damn, I just realised that is a quite terrible question. I might have to hammer that in shape so that it will be a better fit and reopen that. I'm going to have to talk that through with a few other people though...
Need to think about what to do there. We're constantly working on reopeneing and refining old questions to keep them around, no matter how crappy the first version was.
Speaking of sending stuff over... have a look at this
I am currently working with Molpro, to which I am completely new, trying to run some calculations on $\ce{PdO}$. From literature I have gathered that the ground state is given by $^3\Sigma^-$ state, which translates to a $^3A_2$ state in the $C_{2\mathrm{v}}$ point group, or a wave function card ...
I have tried to calculate state-averaged gradients with MOLPRO using the default basis set cc-pvdz.
However, I was met with the error message:
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5101.1
Orbitals from record 2140.2
Number of closed-shell orbitals: 2...
I'm sure this is on topic at MM, but it technically is on topic at chemistry. It has a few votes, too. I've did the usual advert though. If I hear back from the op, I might send it over.
@Martin-マーチン I agree, but it might be the molecule that he's working on for some project (maybe a collaboration with experimentalists that are working with PdO)
Sure, I understand where it's coming from, but checking out a few simple molecules is a better start in how to design the active space. Then move to your target system once you have found out how it works in the program.
I'm out of that game for too long. Chemistry only has few MR questions, they are all pretty good though.
Yea PdO is not the first example I'd want my students to start with when learning CASSCF!
@Tyberius Regarding the user who's edit we rejected, did you contact them in any way? I have now written a comment suggesting for them to answer the Chem.SE question instead of trying to edit the MMSE post:
This question has an answer on the Chemistry Stack Exchange: Understanding group theory easily and quickly
Take the $C_{3v}$ group as an example, which character table is shown below:
What's the meaning of linear functions, quadratic functions, and cubic functions for different irreducible repr...
