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Paul Logan's user avatar
Paul Logan's user avatar
Paul Logan's user avatar
Paul Logan
  • Member for 3 years, 2 months
  • Last seen more than a week ago
  • Germany
14 votes
1 answer
1k views

Increasing k-point grid to take DOS calculation

11 votes
3 answers
733 views

CCSD and CISD size-consistency problem

10 votes
1 answer
2k views

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

8 votes
2 answers
298 views

Limits of periodic box from pdb

7 votes
1 answer
252 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
99 views

Transition dipole moment derivative TURBOMOLE [closed]

5 votes
1 answer
874 views

Modify ORCA orbitals for CASSCF

5 votes
1 answer
101 views

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

4 votes
0 answers
90 views

Periodic boundary conditions or spherical potential? [closed]

4 votes
1 answer
146 views

Perovskite formation energy from precursors

2 votes
0 answers
108 views

Re-parametrization of force fields in LAMMPS [closed]