Paul Logan's user avatar
Paul Logan's user avatar
Paul Logan's user avatar
Paul Logan
  • Member for 3 years
  • Last seen more than a week ago
  • Germany
4 votes
1 answer
140 views

Perovskite formation energy from precursors

2 votes
0 answers
103 views

Re-parametrization of force fields in LAMMPS [closed]

5 votes
1 answer
94 views

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

4 votes
0 answers
89 views

Periodic boundary conditions or spherical potential? [closed]

8 votes
2 answers
280 views

Limits of periodic box from pdb

6 votes
0 answers
97 views

Transition dipole moment derivative TURBOMOLE [closed]

7 votes
2 answers
2k views

Does QC convergence mode in Gaussian make a difference?

7 votes
1 answer
237 views

Frequency error in Gaussian CASSCF(10,10)

5 votes
1 answer
809 views

Modify ORCA orbitals for CASSCF

10 votes
1 answer
1k views

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

13 votes
1 answer
1k views

Increasing k-point grid to take DOS calculation

11 votes
3 answers
699 views

CCSD and CISD size-consistency problem