Topic Replies Activity
How to obtain localized orbitals 2 February 6, 2018
**Fatal Error: SCF::DF: Disk based algorithm requires 3 May 8, 2019
Molden Orbital Rotation Issue 6 July 6, 2019
Input coordinate units problem 4 July 5, 2019
OpenMP library linking problem 4 May 6, 2019
Thermodynamic analysis for weakly bound complexes 5 July 2, 2019
State-Averaged CASSCF with Symmetry 4 May 2, 2019
Generate SAD guess with PSI4 4 July 1, 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 4 June 24, 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 8 June 18, 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