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Top Questions

12 votes
4 answers
982 views

Are there non-antisymmetric solutions to the electronic Hamiltonian?

19 votes
3 answers
2k views

What major advances in theoretical and computational chemistry have been made in recent decades?

7 votes
1 answer
113 views

Does the size of atoms influence the speed of DFT calculations when comparing systems with almost the same number of atoms

8 votes
2 answers
109 views

How do DFT software packages enforce spin multiplicity?

6 votes
1 answer
248 views

File extension difference of 'charge-density' file created by remote servers and personal computers

6 votes
1 answer
141 views

What's the temperature of the output electronic properties get from Quantum Espresso/VASP, even if we use 298 K cell info (atom position) as an input?

6 votes
1 answer
170 views

Elastic property in Voigt, Reuss and Hill approximations

5 votes
1 answer
217 views

Calculating structural stability of a doped plane

6 votes
1 answer
183 views

Using the same input (MINP) file, why does MRCC fail with a "normal" fort.55 file, but succeeds with a longer fort.55 file that has duplicate entries?

7 votes
1 answer
169 views

Significant external pressure in non-SCF calculation results

5 votes
2 answers
168 views

How to make Quantum espresso input file from Vesta?

3 votes
2 answers
66 views

Check for steric clashes before doing minimization

6 votes
1 answer
124 views

Convergence Issues in VASP Relaxation Calculations

5 votes
1 answer
120 views

problem calculating formation energy per atom using vasp

6 votes
1 answer
52 views

Reference energy for bands

4 votes
1 answer
56 views

How to get 192 of CeO2 atoms coordinates using Vesta?

3 votes
1 answer
101 views

Is there a repository for PSML pseudopotentials files?

5 votes
1 answer
74 views

Can conventional unit cell have higher symmetry than primitive cell for the same crystal?

7 votes
1 answer
68 views

Acceptable core leakage

3 votes
1 answer
105 views

Negative phonon calculation

6 votes
1 answer
72 views

Geometry optimisation with low frequency modes

5 votes
1 answer
56 views

Generating a plot of the Hartree potential in a certain direction

4 votes
1 answer
86 views

How to plot absorbance from a Quantum ESPRESSO optical calculation using ε1, ε2, and energy data?

2 votes
1 answer
85 views

Can lattice vectors have negative components for DFT calculations?

3 votes
1 answer
78 views

How to interpret defect formation energy diagram?

4 votes
1 answer
59 views

An intuitive GUI for CASTEP instead of Material Studio Visualizer

8 votes
1 answer
34 views

Calculate IR refractive index (NK)

5 votes
1 answer
47 views

Phonon calculations related problems

4 votes
1 answer
60 views

Why do certain atoms remain fixed during relaxation?

6 votes
1 answer
77 views

How to perform LC-BLYP calculation with GAMESS?

5 votes
1 answer
46 views

Forcefield parameterization techniques

7 votes
0 answers
75 views

Correct method for structure optimization using DFT tools

5 votes
1 answer
70 views

Visualize variation of lattice parameters with temperature after MD

5 votes
0 answers
70 views
+50

Spin-orbit coupling(SOC) in geometry optimisation

6 votes
1 answer
42 views

Has anyone used Critic2 with Quantum ESPRESSO? Need help to determine non-nuclear charge determination

3 votes
1 answer
41 views

Quantum ESPRESSO: how to calculate mobility?

4 votes
1 answer
52 views

Relation between force constant of the bonded parameters, time constant and the dynamics of the system

2 votes
1 answer
49 views

Unit cell size for phonon modes

3 votes
1 answer
47 views

Why is the SCF calculation performed after VC-RELAX more energetically stable than the VC-RELAX calculation in QE

6 votes
0 answers
58 views

Examples of high sensitivity of observable behavior to the choice of DFT functional

6 votes
0 answers
58 views

What matter modeling problems could be solved with 100 error-corrected qubits?

2 votes
1 answer
35 views

Finding Octahedral and Tetrahedral sites

1 vote
1 answer
44 views

Most up to date explanation explaining the stability of high spin multiplicity (multiplicity=2S+1 ) states?

5 votes
0 answers
51 views

Exploring the Impact of Transition Metal Doping Percentage on Hydrogen Evolution Reaction Catalysis in Transition Metal Dichalcogenides using DFT

3 votes
1 answer
51 views

How to calculate height of the center of the H2 molecule from surface via ASE?

5 votes
0 answers
48 views

Protein structure prediction: levels of coarse-graining in deep learning approaches

3 votes
0 answers
56 views

GROMACS gmx energy LJ (SR) Calculation

5 votes
0 answers
43 views

Butina cluster over a 300 million SMILES


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