Topic Replies Activity
Welcome to the PSI4 Forum! 2 July 16, 2015
Running PCM calculation with Psi4 module 3 May 23, 2019
Estimation of XPS core level electron binding energies 5 May 23, 2019
Missing header when updating 6 May 23, 2019
Higher order SAPT with RI for heavier elements 2 May 23, 2019
Newbie - trying to do MOs and getting errors 18 May 15, 2019
Segfault in 1.4a1.dev60 7 May 15, 2019
Finite Temperature DFT 3 May 15, 2019
How to get Dihedral angle for redundant coordinates? 20 May 15, 2019
How to get the energy of the orbitals? 2 May 14, 2019
Unusually High Electrostatic Energy for Ionic Systems w/ SAPT2+3? 6 May 14, 2019
MinAO file extension 2 May 9, 2019
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 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
Psi4 1.3 installlation 1 April 30, 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