Matter Modeling

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Awarded 415 times.
Why does the S squared value have no meaning in Density Functional Theory?
Awarded Jun 19, 2021 at 11:40
Calculating RMSF in VMD
Awarded Jun 18, 2021 at 12:25
Should I connect 2-3 laptops to form a supercomputer?
Awarded Jun 16, 2021 at 10:40
Best protocol for finding liquid–solid coexistence curve in molecular dynamics?
Awarded Jun 14, 2021 at 0:57
Can the NCI (noncovalent interaction) index be generated starting with psi4?
Awarded Jun 10, 2021 at 8:27
Are there good tutorials that explain how to use experimental data to customise the force field in AMDock Vina?
Awarded Jun 10, 2021 at 6:42
Why is Energy Cut-off and K-Point Convergence necessary in LCAO-based codes like SIESTA?
Awarded Jun 7, 2021 at 19:10
Formation energy and Energy above convex hull as indicators of stability
Awarded Jun 7, 2021 at 13:11
Are there critical mistakes to avoid when creating a workstation (32-128 cores)?
Awarded Jun 4, 2021 at 11:50
What quantity to perform CBS extrapolation on for adsorption/binding energies?
Awarded May 19, 2021 at 14:40
How to generate Electron Density Fields using DFT?
Awarded May 16, 2021 at 8:35
How do you calculate the "true" chemical potential in classical density functional theory?
Awarded May 12, 2021 at 17:41
What is the right way to calculate <A><A>?
Awarded May 12, 2021 at 11:47
How do I create geometry files for carbon nanoribbons and molecular junctions for DFTB+?
Awarded May 11, 2021 at 15:20
Calculation of dispersion energies for organometallic complexes with Gaussian
Awarded May 4, 2021 at 0:43
How to create a lookup table of ϵ and σ values for Lennard-Jones Potentials?
Awarded May 2, 2021 at 17:20
Excluding certain sp3-hybridized carbons with SMARTS
Awarded May 1, 2021 at 21:58
Problem obtaining a Raman spectra of a graphene structure
Awarded Apr 24, 2021 at 17:18
How to get order constitution data for single equilibrium calculation in Thermo-Calc's TC Python module?
Awarded Apr 24, 2021 at 15:46
PES of Tetramethylthiuramdisulfid / Problem with Disulfidbridge
Awarded Apr 20, 2021 at 7:53
Converting SDF to PDBQT using OpenBabel
Awarded Apr 17, 2021 at 22:54
Gaussian: Transition state convergence question
Awarded Apr 17, 2021 at 10:51
Proper handling of change of units in numerical calculations [duplicate]
Awarded Apr 16, 2021 at 13:48
CCSD and CISD size-consistency problem
Awarded Apr 15, 2021 at 13:53
What software is a software for RNA tertiary structure prediction?
Awarded Apr 5, 2021 at 18:35
How do I extract the wave function from a VASP calculation?
Awarded Apr 2, 2021 at 15:18
Can you estimate the electronic excited state lifetime of a molecule?
Awarded Mar 27, 2021 at 9:55
Computing optimized 3D structures in python that take solvent into account
Awarded Mar 24, 2021 at 14:49
How can I implement the Cartesian harmonics?
Awarded Mar 24, 2021 at 0:27
What is matter modeling?
Awarded Mar 23, 2021 at 22:16
Programs/Libraries for calculating solvent excluded surface and excluded volume
Awarded Mar 21, 2021 at 20:27
How is the error in a wavefunction related to the error in energy?
Awarded Mar 19, 2021 at 19:41
Books and online resources to get me started in the finite element method (FEM)
Awarded Mar 19, 2021 at 12:05
How to determine occupied and closed orbitals for a Molpro CASSCF calculation?
Awarded Mar 15, 2021 at 7:50
How to cut properly a slab from a cif file?
Awarded Mar 13, 2021 at 9:03
How to "get my feet wet" in Density Functional Theory by simulating a water molecule using Python
Awarded Mar 11, 2021 at 7:40
Metropolis algorithm reduces energy in molecular simulation, but does not decrease euclidean distance
Awarded Mar 11, 2021 at 4:20
How to make a python code that can read a .xyz file and find distance, angle and dihedral angle between atoms?
Awarded Mar 10, 2021 at 18:41
Symmetry-preserving low-level structural relaxation
Awarded Mar 4, 2021 at 17:17
Number of KPOINTS in irreducible part of Brillouin zone
Awarded Feb 28, 2021 at 12:27
PT-symmetry leading to spin-degenerate band structures
Awarded Feb 22, 2021 at 7:49
What is the meaning of energy-consistent and shape-consistent in the context of pseudopotentials?
Awarded Feb 21, 2021 at 2:40
Bash script to extract lattice parameters from CONTCAR
Awarded Feb 19, 2021 at 9:31
Mismatched number of normal modes calculation in GAMESS
Awarded Feb 19, 2021 at 4:45
Has it been researched whether face centered cubic carbon is stable?
Awarded Feb 17, 2021 at 19:11
How do I interpret the Gaussian16 wavefunction file?
Awarded Feb 16, 2021 at 8:18
Energy per unit cell in NWChem differs for different supercells despite the same k-points density
Awarded Feb 12, 2021 at 6:34
What is the "formula unit surface area"?
Awarded Feb 8, 2021 at 15:46
How are 1-electron and 2-electron integrals done in PySCF?
Awarded Feb 6, 2021 at 6:26
What is the best program to manipulate numerical DFT wavefunctions to calculate custom matrix elements?
Awarded Feb 2, 2021 at 21:51
Understanding QuantumEspresso Toolbox through Maestro
Awarded Jan 20, 2021 at 15:36
For which elements should I include spin orbit coupling in Quantum ESPRESSO?
Awarded Jan 19, 2021 at 11:49
Geometric optimization taking a long time. Are my convergence criteria too tight in CP2K?
Awarded Jan 19, 2021 at 9:06
DFT Knowledge Check for Posed Problem
Awarded Jan 12, 2021 at 5:36
inconsistent behavior between band structure and density of states
Awarded Jan 10, 2021 at 12:22
Where did the "Computational Chemistry Comparison and Benchmark DataBase" find its scaling factors for vibrational specra?
Awarded Jan 10, 2021 at 12:02
Why does twinning take place in high rate of shock loading and low temperature?
Awarded Jan 7, 2021 at 15:32
How to overcome gromacs make_ndx automatic ranking of atomic indexes?
Awarded Jan 7, 2021 at 11:42
Is it right to neglect very small imaginary frequencies?
Awarded Jan 2, 2021 at 11:55
Calculating/Visualizing electronic density from orbital information written in the Molden format
Awarded Dec 27, 2020 at 21:34
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