Topic Replies Activity
Orbital localization on a dimer system 3 June 5, 2019
Failure to converge DFT 26 June 3, 2019
Closed-shell orbitals for open-shell CCSD(T) 6 June 1, 2019
Is CCSD(Λ)_T available at psi 4 J. Chem. Phys. 136, 204114 (2012); https://doi.org/10.1063/1.4720382 3 May 28, 2019
Print out virial ratio? 8 May 30, 2019
Missing header when updating 8 May 28, 2019
Custom optimization routine 3 May 28, 2019
Running PCM calculation with Psi4 module 3 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 8 July 14, 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 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