The Periodic Table

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1:04 AM

Anyone here familar with qchem? I have trouble finding the instruction on how to restart a failed optimisation, SCF etc. in the qchem manual

6 hours later…

Avnish Kabaj

6:51 AM

@orthocresol Thanks

What about screenshots of the document?

I've done that a couple of times

2 hours later…

Anonymous

9:21 AM

Hi. Would a community ad for Quantum Computing be appropriate on Chemistry? (I wouldn't want to spam unnecessarily.)

orthocresol

10:55 AM

@AvnishKabaj it’s best to type out the text and provide a citation. Just quote the portions that are relevant for the question.

Q: FAQ: How should I use external sources on Chemistry Stack Exchange?

Contents When do I need to provide citations? Is quoting directly from an article / book / website acceptable? Can I link to a website which circumvents publisher paywalls? What citation style should I use? Are there any tools to help me format citations appropriately? What consequences will th...

4 hours later…

Jan

2:59 PM

@Loong Are you around? I have a question about ‘the nucular’ …

1 hour later…

Bounty Hunter

4:21 PM

Q: Are the canonical orbitals of Hartree-Fock also the natural orbitals?

My question stems from the comments on my answer to After a unitary transformation, is Koopmans' theorem still valid?. There was some confusion relating to differing terminology referring to different, mostly unrelated density matrices. As of now, I'm uncertain as to what density matrix one diago...