Topic Replies Activity
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
GPU_DFCC not running due to error 6 October 11, 2019
Solvent Model Calculation 3 October 11, 2019
Psi4 linked to gomp and iomp5 5 October 9, 2019
Sequential calculations in single python function 6 December 8, 2019
The def2-tzvp basis set in psi4 is different from that downloaded from the web of Basis Set Exchange 4 December 8, 2019
Running I-SAPT with molecule created "from_array" 2 October 7, 2019
Orbital Localization and Post Processing 1 October 5, 2019
Use .xyz file as input coordinate 2 October 5, 2019
57/5000 I work transition metals dimer. psi4 missing the number of electrons 8 December 3, 2019
Density Fit CCSD(T) with UHF reference? 2 October 3, 2019
How to user-define a DF_BASIS_DCFT basis in PSI4 6 October 3, 2019
Multithreading in downloaded binary distribution 11 November 28, 2019
Basis set Assignment problem 7 September 28, 2019
Geometry optimization of Si3H8 molecule at CCSD(T) level of theory is getting truncated 4 September 25, 2019
Regarding CISD calculation 9 September 24, 2019
MOM without orbital number 7 September 23, 2019
CEPA(0) Singles 13 September 23, 2019