Topic Replies Activity
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