Matter Modeling
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wzkchem5's user avatar
wzkchem5
  • Member for 3 years, 5 months
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Profile Activity

101 Answers

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9 votes
Accepted

ORCA: Dipole moment of LiH from SP calculation

9 votes
Accepted

How to address the errors on Automated Topology Builder?

9 votes

Calculate number of electrons per shell for an atom

9 votes
Accepted

External potential in the Hohenberg-Kohn map

9 votes
Accepted

Replacement from minimizing the energy to solving the KS equation (or eigenvalue problem)

9 votes
Accepted

Accuracy trade-off between energy and density in DFT calculations

9 votes

Soil Modelling: Getting accurate Thermal Conductivity values

8 votes
Accepted

How can I quantify the uncertainty of thermal molecule properties in molecular dynamics simulations?

8 votes

Understanding emission spectra using TDDFT calculation

8 votes
Accepted

Ground State energy trick for many-body electronic structure calculations?

8 votes

Emission and absorption UV-Visible spectrum using GAUSSIAN-09

8 votes
Accepted

QuasiRRHO in Orca

8 votes
Accepted

Where can I find this formula?

8 votes

Kramer's Degeneracy and Antiferromagnetism

8 votes
Accepted

Numerical Frequency Parallelization in ORCA

8 votes
Accepted

Effective core potential (ECP) calculations

7 votes
Accepted

DFT-D2 calculations in VASP and Gaussian

7 votes
Accepted

Modify ORCA orbitals for CASSCF

7 votes
Accepted

Why don't we use the principal quantum number when building the projected density of state?

7 votes
Accepted

Why does the temperature fluctuate severely during the AIMD using an NVT ensemble?

7 votes

Transforming from CI basis to MO basis

7 votes
Accepted

Which formalism is better suited to model a crystal with defects: Hartree–Fock, Kohn–Sham, or something else?

7 votes

Vertical transition, 0-0 transition, and experimental spectra

7 votes
Accepted

How can I calculate the energy gap between the singlet and triplet state using ORCA?

7 votes

Which DFT functional should I use to simulate spectra of pesticides?

6 votes
Accepted

Multi-configurational self-consistent field coefficients

6 votes

What does vacuum signify in the simulation box after the simulation?

6 votes

Are there efficient open source implementations of electrostatic potential integrals?

6 votes
Accepted

Why does the S squared value have no meaning in Density Functional Theory?

6 votes

POSCAR data file for a 2D system

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