Matter Modeling Stack Exchange

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0 answers

7 views

Do docking scoring functions become unreliable across different ligand sizes, and what are good ways to correct this

CCC

21

asked 10 hours ago

4 votes

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DFT Convergence Test in GPAW - Which energies to consider (absolute or relative)

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18 votes

1 answer

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Modeling vibronic interaction beyond Born-Oppenheimer

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How may I obtain delta SCF constraints in CASTEP?

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Quantum Espresso - Obtaining Negative Phonon Frequencies

user28422

11

answered Dec 2 at 8:16

3 votes

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Why does Wannier90 often fail to produce good MLWFs for this metallic system, and what parameters should be adjusted?

Tyberius♦

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How to fix wrong number of k-points error in Qantum ESPRESSO while running pw2wannier90.x?

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3 votes

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Persistent large dHmax and dQ in Au(111) device (TranSiesta): why does ts-scf fail to converge(dHmax,dQ are huge)?

user11521

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modified Nov 28 at 7:17

6 votes

2 answers

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Errors when installing siesta-5.4.1 with libelpa on Debian GNU/Linux 13 (trixie)

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answered Nov 28 at 4:08

8 votes

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When doing a CASSCF calculation, why do we rotate by 90 degrees rather than by a different amount?

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Studying weak interactions in PySCF

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How to express velocity with non-orthogonal hamiltonian and overlap matrice?

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Do docking scoring functions become unreliable across different ligand sizes, and what are good ways to correct this

DFT Convergence Test in GPAW - Which energies to consider (absolute or relative)

Modeling vibronic interaction beyond Born-Oppenheimer

Documentation for DUSHIN software

How to merge multiple IRC calculations files?

How may I obtain delta SCF constraints in CASTEP?

Quantum Espresso - Obtaining Negative Phonon Frequencies

Why does Wannier90 often fail to produce good MLWFs for this metallic system, and what parameters should be adjusted?

How to fix wrong number of k-points error in Qantum ESPRESSO while running pw2wannier90.x?

Persistent large dHmax and dQ in Au(111) device (TranSiesta): why does ts-scf fail to converge(dHmax,dQ are huge)?

Errors when installing siesta-5.4.1 with libelpa on Debian GNU/Linux 13 (trixie)

When doing a CASSCF calculation, why do we rotate by 90 degrees rather than by a different amount?

Studying weak interactions in PySCF

How to express velocity with non-orthogonal hamiltonian and overlap matrice?

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