|
Not an element error: Oganesson
|
2
|
November 28, 2019
|
|
Undefined symbol: mkl_lapack_ao_dgetrf
|
6
|
November 27, 2019
|
|
BSSE calculations
|
2
|
November 26, 2019
|
|
Spherical averaging of occupied orbitals on atoms
|
1
|
November 25, 2019
|
|
Regarding CASSCF Calculation
|
5
|
November 23, 2019
|
|
MP2 natural orbitals for MCSCF
|
5
|
November 22, 2019
|
|
sSAPT0 issues: out of disk
|
6
|
January 21, 2020
|
|
SAPT (DFT) m062x
|
4
|
November 20, 2019
|
|
MP2 polarizability using finite field
|
3
|
November 20, 2019
|
|
Optimizing the geometry of organometallic molecule, problems
|
42
|
November 19, 2019
|
|
SAPT PSIO Error - Scratch to Blame?
|
3
|
January 13, 2020
|
|
Force Consistency?
|
6
|
November 13, 2019
|
|
How to perform excited state calculation with CASSCF
|
3
|
January 11, 2020
|
|
Getting binary file with MO and basis informations from psi4
|
8
|
January 11, 2020
|
|
What do the cube-files in I-SAPT visualize?
|
9
|
November 6, 2019
|
|
Reading from .fchk files
|
1
|
November 4, 2019
|
|
Unbelievable induction energy in SAPT0
|
5
|
November 4, 2019
|
|
Plugin FCIDUMP for CheMPS2
|
10
|
January 1, 2020
|
|
Electron Integrals for Orthogonalized Basis
|
4
|
October 31, 2019
|
|
Fatal Error: A Matrix is not SPD
|
10
|
December 28, 2019
|
|
Conventional CCSD(T) disk/memory usage?
|
13
|
October 28, 2019
|
|
Troubles in SAPT calculation
|
2
|
October 28, 2019
|
|
DLU solver did not converge
|
1
|
October 27, 2019
|
|
Reduce two electron integrals size
|
2
|
October 25, 2019
|
|
Fock Matrix in Original Basis
|
6
|
October 24, 2019
|
|
Compilation of PCMsolver
|
2
|
October 23, 2019
|
|
Fatal Error: Timer ccenergy is not on
|
3
|
October 23, 2019
|
|
F-SAPT error (Fatal Error: Monomer A: A Matrix is not SPD)
|
2
|
October 22, 2019
|
|
Frequency calculations result in `<built-in method X of PyCapsule object at Y> returned NULL without setting an error`
|
15
|
October 17, 2019
|
|
Is SAPT energy the hydrogen bond energy?
|
3
|
October 16, 2019
|
