Topic Replies Activity
Molden Orbital Rotation Issue 5 May 7, 2019
Input coordinate units problem 3 May 6, 2019
OpenMP library linking problem 4 May 6, 2019
Thermodynamic analysis for weakly bound complexes 4 May 3, 2019
State-Averaged CASSCF with Symmetry 4 May 2, 2019
Generate SAD guess with PSI4 3 May 2, 2019
SAPT(DFT) wB97X-V Error 7 May 2, 2019
Interaction between transition metal and waters 3 May 2, 2019
Save orbitals and restart SCF 2 April 29, 2019
Trouble with optimize function, cbs extrapolation and CFOUR 12 April 27, 2019
How to restart a killed CBS job in PSI4? 3 April 26, 2019
External potential in FISAPT module 2 April 26, 2019
Cube file from arbitrary density matrix 3 April 25, 2019
Num_frozen_uocc not picked up by Python API 3 April 24, 2019
B3LYP geoopt crash 5 April 24, 2019
Problem when passing a reference wavefunction to DF-CCSD in the' fnocc' module 7 April 19, 2019
PSIO Error during ADC(2) 4 April 15, 2019
Is this statement about the SAPT analysis true? 12 June 13, 2019
sSAPT Scaling term and F-SAPT 4 April 12, 2019
Is there a way to calculate transition dipole moments between excited states? 3 June 8, 2019
F/I SAPT0 problem with three fragments 2 April 5, 2019
About SAPT (DFT) 3 March 29, 2019
Open-shell sapt calaculation 14 May 26, 2019
Density grandient and its laplacian 8 March 27, 2019
Numpy.ufunc size change warning 3 May 26, 2019
Is CCSD threading broken in 1.1? 19 May 23, 2019
Self-interaction correction 4 March 22, 2019
Convergence issues for DFT 7 March 22, 2019
wfn.form_H() errors 3 March 22, 2019
RI-MP2/def2-tzvppd convergence issue for calculations with iodide 29 May 19, 2019