Paul Logan's user avatar
Paul Logan's user avatar
Paul Logan's user avatar
Paul Logan
  • Member for 2 years, 7 months
  • Last seen more than a month ago
  • Germany
12 votes
1 answer
1k views

Increasing k-point grid to take DOS calculation

11 votes
3 answers
626 views

CCSD and CISD size-consistency problem

10 votes
1 answer
1k views

Energy cut-off test meaning in atomic-like basis functions' DFT

8 votes
2 answers
261 views

Limits of periodic box from pdb

7 votes
1 answer
222 views

Frequency error in Gaussian CASSCF(10,10)

7 votes
2 answers
2k views

Does QC convergence mode in Gaussian make a difference?

6 votes
0 answers
89 views

Transition dipole moment derivative TURBOMOLE [closed]

5 votes
1 answer
649 views

Modify ORCA orbitals for CASSCF

5 votes
1 answer
74 views

How to modify Gaussian Z-matrix to adjust distances between monomers

4 votes
0 answers
84 views

Periodic boundary conditions or spherical potential? [closed]

4 votes
1 answer
121 views

Perovskite formation energy from precursors

2 votes
0 answers
96 views

Re-parametrization of force fields in LAMMPS