Matter Modeling

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earned this badge 53 times.
Molecular orbitals and active space
Awarded Sep 7 at 16:01
Standard values for level of convergence
Awarded Mar 7 at 6:49
What is the impact of the orientation of a molecule in cartesian coordinates to molecular properties?
Awarded Aug 9, 2022 at 8:46
What functions other than Gaussians are used for orbital basis sets?
Awarded Aug 2, 2022 at 15:43
What does it mean when the first order correction energy is 0?
Awarded Apr 28, 2022 at 3:45
FCI without Hartree-Fock
Awarded Apr 1, 2022 at 15:04
How to explain to a five year old why "DFT with local exchange–correlation functionals do(es) not describe van der Waals interactions accurately"?
Awarded Apr 1, 2022 at 15:04
Is there any DFT code or software that has the option to use this exact exchange-correlation energy functional?
Awarded Mar 22, 2022 at 0:10
What are the types of charge analysis?
Awarded Feb 2, 2022 at 16:19
Energy cut-off test meaning in atomic-like basis functions' DFT
Awarded Jan 11, 2022 at 3:55
What is static correlation, actually?
Awarded Nov 22, 2021 at 6:31
What are some recent developments in density functional theory?
Awarded Oct 12, 2021 at 20:04
How well can we model chemical synthesis?
Awarded Sep 25, 2021 at 12:10
Should I buy a CPU or a GPU for doing calculations?
Awarded Aug 14, 2021 at 0:08
DFT functionals from MP2 methods
Awarded Jul 24, 2021 at 13:07
What unit of energy does PySCF use?
Awarded Jul 10, 2021 at 16:02
I generated Wannier centers but am having trouble understanding how they relate to the atoms in my system: there are more Wannier centers than atoms?
Awarded Jun 22, 2021 at 7:19
Is python sufficient for serious tensor network or DMRG calculations?
Awarded Mar 21, 2021 at 0:48
Total energy from KS-DFT: How reliable is it and why?
Awarded Mar 19, 2021 at 9:56
What's the difference between spin-unpolarized, spin-polarized and non-colinear calculation?
Awarded Feb 2, 2021 at 5:25
Which basis set should be used for a system that contains both anions and cations?
Awarded Feb 1, 2021 at 19:05
Do eigenvalues in DFT mean anything?
Awarded Dec 30, 2020 at 10:27
When and Why does Density Functional Theory (DFT) fail?
Awarded Dec 8, 2020 at 6:55
What are the positives and negatives of periodic DFT codes that don't use plane-wave basis sets?
Awarded Nov 13, 2020 at 12:32
On the nature of zero-point energy (ZPE)
Awarded Nov 2, 2020 at 1:31
What is the precise location of the grid points/voxels in a Gaussian .cube file?
Awarded Oct 10, 2020 at 13:42
Difficult cases for converging Kohn-Sham SCF calculations
Awarded Oct 10, 2020 at 13:42
PySCF: Implementing SHCI frozen argument
Awarded Oct 2, 2020 at 14:52
PySCF: atomic basis Fock matrix changes after mo_coeff update
Awarded Sep 17, 2020 at 2:25
Why do we have so many DFT codes (softwares)? Are they redundant?
Awarded Sep 9, 2020 at 13:46
Incorporation of empty d-electrons of a p-block element in calculations in VASP?
Awarded Aug 31, 2020 at 19:45
Is ARM64 the next big thing?
Awarded Aug 31, 2020 at 18:36
Which method gives the most accurate electron density, and how can it be verified experimentally?
Awarded Aug 20, 2020 at 17:21
Does increasing Lennard-Jones cutoff means higher accuracy?
Awarded Jul 30, 2020 at 20:40
References for Molecular Dynamics?
Awarded Jul 27, 2020 at 8:08
How to interpret molden AO/MO coefficients?
Awarded Jul 23, 2020 at 9:03
What are the pitfalls for new users of DFT?
Awarded Jul 19, 2020 at 5:32
Orbitals in full CI and DFT with true functional
Awarded Jul 9, 2020 at 16:11
Create a new DFT functional from experimental data
Awarded Jul 3, 2020 at 16:50
What are the applications of chemical graph theory?
Awarded Jun 29, 2020 at 19:02
Is there a set of updated, comprehensive benchmarks for speed comparison between different quantum chemistry packages?
Awarded Jun 22, 2020 at 18:26
What is the mathematical condition that ensure that the self-consistent field (SCF) procedure must converge?
Awarded Jun 22, 2020 at 13:07
Since MKL is not optimized for AMD hardware, should I use a math library specific to AMD, or would an open-source one be just as good?
Awarded Jun 22, 2020 at 13:07
Calculating binding energy between two systems
Awarded Jun 22, 2020 at 11:40
Which Linux distribution is best for Matter Modeling?
Awarded Jun 15, 2020 at 0:55
Physically motivated double hybrid DFT?
Awarded Jun 11, 2020 at 16:56
What are the best functionals for transition metal compounds?
Awarded Jun 9, 2020 at 14:49
One-center two-electron integrals between 1s STO
Awarded Jun 8, 2020 at 23:51
Materials Modeling with Raspberry Pi?
Awarded Jun 1, 2020 at 14:27
Predicting linear dependencies in a basis set in advance of calculating any integrals
Awarded May 30, 2020 at 11:56
How does the Hartree-Fock method improve on Hartree after considering the wavefunction that takes the anti-symmetry property into account?
Awarded May 29, 2020 at 12:43
What are the "smart algorithms" applied to solve the "curse of dimensionality"?
Awarded May 26, 2020 at 9:48
What programs can do electron integrals and SCF calculations with more than one CPU?
Awarded May 22, 2020 at 2:12

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