Matter Modeling Stack Exchange

5 votes

0 answers

16 views

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

Nike Dattani

38.6k

modified yesterday

23 votes

3 answers

17k views

Calculating HSE06 band structures on Quantum ESPRESSO

M SK

31

answered yesterday

4 votes

0 answers

24 views

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

Nike Dattani

38.6k

modified Dec 5 at 11:16

18 votes

1 answer

322 views

Modeling vibronic interaction beyond Born-Oppenheimer

Nike Dattani

38.6k

modified Dec 4 at 12:47

7 votes

2 answers

283 views

Documentation for DUSHIN software

Nike Dattani

38.6k

modified Dec 4 at 12:46

4 votes

1 answer

86 views

How to merge multiple IRC calculations files?

RTChou

303

answered Dec 4 at 10:32

3 votes

0 answers

30 views

How may I obtain delta SCF constraints in CASTEP?

Nike Dattani

38.6k

modified Dec 3 at 20:11

5 votes

1 answer

774 views

Quantum Espresso - Obtaining Negative Phonon Frequencies

user28422

11

answered Dec 2 at 8:16

3 votes

0 answers

42 views

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

Tyberius♦

16.2k

modified Dec 1 at 15:52

4 votes

1 answer

655 views

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

M SK

31

modified Nov 30 at 8:49

3 votes

0 answers

95 views

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

user11521

61

modified Nov 28 at 7:17

6 votes

2 answers

121 views

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

RTChou

303

answered Nov 28 at 4:08

8 votes

1 answer

429 views

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

Nike Dattani

38.6k

modified Nov 26 at 15:20

6 votes

1 answer

164 views

Studying weak interactions in PySCF

leeman

1,099

answered Nov 25 at 8:46

Stack Exchange Network

Explore our questions

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

Calculating HSE06 band structures on Quantum ESPRESSO

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

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