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HCSthe2nd
  • Member for 8 years, 9 months
  • Last seen more than a month ago
  • Rio de Janeiro, Brazil
19 votes
3 answers
3k views

How to evaluate the heat of formation with computational chemistry?

12 votes
1 answer
1k views

Can PBE (and LDA) actually be a better choice sometimes?

12 votes
2 answers
722 views

Better functionals to work with transition metals

11 votes
1 answer
282 views

Grasping the concept of Electronic Spin, Effective Spin and Fictitious Spin

7 votes
0 answers
169 views

Changing the level of theory for organometallic compounds

6 votes
1 answer
451 views

Is there a reliable way to determine if a chemical system is more suited to be calculated using a multireference method instead of DFT?

5 votes
1 answer
113 views

Coupling constant (Jab) - Why more unpaired electrons means a smaller coupling?

3 votes
2 answers
461 views

Why wasn't Lu Jeu Sham awarded the 1998 Nobel Prize with Walter Kohn? [closed]

3 votes
1 answer
427 views

How can Spin-Orbit-Coupling allow interactions between states with different multiplicities?

2 votes
1 answer
149 views

Magnetic couplings using DFT in a spin frustrated system

-1 votes
1 answer
64 views

Help understanding the equation for Spin Energy in Zero Field