I'm currently trying to optimize the geometry of a complex using GAMESS at the B3LYP level. However, I keep failing to converge the SCF. I've already tried the following:
increasing the number of iterations up to 300
increasing the convergence criteria up from 0.0001 to 0.0005
Switching on DAMP...
Why is the reverse electron demand Diels-Alder reaction much rarer than the normal one? By reverse electron demand I mean one with an electron rich dienophile and an electron deficient diene.
In the book by Clayden they have drawn a diagram with the electron deficient dienophile lower in energy...
@Zhe Much like my dissertation, all my writing here is unfocused and full of dumb equations.
Also, stapler dissertation -> 50% of time spent on combining the bits and doing LaTeX stuff, 50% writing an intro chapter that has more equations than text.
For example: According to wikipedia, Styrene is a liquid at room temperature, whereas isotactic Polystyrene does not melt until the 200s celcius. This is a simple property but quite a large change. I am curious how long polymer chains have to be (how many monomer units are present) before you can...
I'm currently trying to optimize the geometry of a complex using GAMESS at the B3LYP level. However, I keep failing to converge the SCF. I've already tried the following:
increasing the number of iterations up to 300
increasing the convergence criteria up from 0.0001 to 0.0005
Switching on DAMP...
Why is the reverse electron demand Diels-Alder reaction much rarer than the normal one? By reverse electron demand I mean one with an electron rich dienophile and an electron deficient diene.
In the book by Clayden they have drawn a diagram with the electron deficient dienophile lower in energy...
The Periodic Table
The Periodic Table