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ksousa
  • Member for 4 years, 3 months
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9 votes
1 answer
195 views

What's special about the purine scaffold?

6 votes
1 answer
174 views

Are there any semiempirical methods that work with heavy alkaline earth metals?

3 votes
0 answers
162 views

What are the cheapest basis sets able to model intermolecular dipole interactions inside a metal complex and give good relative energies, with DFT?

3 votes
1 answer
168 views

I'd like to model some compounds with DFTB, but some elements don't have parameter files in the official site. Is there a workaround?

2 votes
1 answer
2k views

How to reproduce the Gaussian 09 SDD basis set in Gamess-US?

2 votes
1 answer
265 views

How to create .CIF file from DRX data in a paper, for compound not found in crystallographic database

1 vote
0 answers
149 views

What are the alternatives we have to the VEDA 4 vibrational energy distribution analysis software?

1 vote
0 answers
303 views

Is this approximate equivalence table between Pople's basis sets and Jensen's DFT attuned polarization consistent basis sets (pcseg-n) correct?

-1 votes
1 answer
119 views

If every radioisotope atom in your body decayed at once, would you explode? What are the odds of it happening spontaneously? [closed]