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Stack Exchange Network

31 Questions

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

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

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

What are the types of DFT?

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

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

What are the great unsolved questions in Matter Modeling?

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

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

What are the types of SCF?

What is a chemputer?

What are the types of MCSCF?

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

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

Bond Order: When and how is it used today?

What are the types of Quantum Monte Carlo?

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

What are the types of DMRG?

Inconsistencies in a famous point group table

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

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

What would be the preferred format for a geometry database?

Print chemical formula from list of atoms in Python?

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

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

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

Why is my CISD restart failing in PySCF?

How to use the GDB debugger with OpenMolcas?

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

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