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Nike Dattani - No Free Time's user avatar
Nike Dattani - No Free Time's user avatar
Nike Dattani - No Free Time's user avatar
Nike Dattani - No Free Time
  • Member for 4 years, 1 month
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57 votes
7 answers
2k views

Is there a database where we can find previously determined geometries of materials?

54 votes
5 answers
2k views

What is the closest thing we have to "the" universal density functional?

33 votes
1 answer
509 views

Where/when did the fields of Operations Research and Spin Physics or Molecular Dynamics begin to cross-pollinate?

33 votes
6 answers
4k views

What are the types of DFT?

28 votes
1 answer
288 views

What has caused this apparent stagnancy, in the development of more efficient solar cells?

23 votes
1 answer
220 views

Which basis set families were optimized to give the lowest possible variational energy for a given number of orbitals?

22 votes
2 answers
420 views

What are the great unsolved questions in Matter Modeling?

21 votes
2 answers
293 views

Why were no correlation consistent basis sets for potassium contracted for a non-relativistic Hamiltonian?

20 votes
2 answers
357 views

When using the "even tempered method" for augmenting basis sets, what justification is there for the numerical factor which is used?

20 votes
5 answers
2k views

What are the types of SCF?

20 votes
2 answers
1k views

What is a chemputer?

19 votes
3 answers
424 views

What are the types of MCSCF?

15 votes
1 answer
311 views

What are the ways to add dynamic correlation to an MCSCF wavefunction?

14 votes
1 answer
211 views

Why are single excitations ignored in the MP2 component of double hybrid functional calculations?

14 votes
3 answers
362 views

Bond Order: When and how is it used today?

14 votes
3 answers
592 views

What are the types of Quantum Monte Carlo?

11 votes
1 answer
268 views

Predicting linear dependencies in a basis set in advance of calculating any integrals

11 votes
1 answer
374 views

Inconsistencies in a famous point group table

11 votes
1 answer
192 views

What are the types of DMRG?

8 votes
1 answer
328 views

How can I build the wheels necessary for a quick installation of PySCFad on a "compute node"?

8 votes
1 answer
473 views

How do the various programs read or write integrals in FCIDUMP format?

7 votes
2 answers
251 views

For software that does not support FCIDUMP format, what format is used and how can we get the software to interact with FCIDUMP integrals?

7 votes
3 answers
201 views

What would be the preferred format for a geometry database?

7 votes
3 answers
1k views

Print chemical formula from list of atoms in Python?

5 votes
0 answers
56 views

Do we have authorship rankings in our field or related fields? [closed]

3 votes
1 answer
181 views

Is PySCF able to print checkpoint files during a CISD calculation?

3 votes
1 answer
103 views

Why is my CISD restart failing in PySCF?

3 votes
2 answers
259 views

How to use the GDB debugger with OpenMolcas?

3 votes
2 answers
262 views

Is this "internal error" reproducible when compiling OpenMolcas on other Intel compilers?

2 votes
1 answer
252 views

Why does CCSD work, but not CCSD(T), after reading an FCIDUMP in PySCF?