Topic Replies Activity
Welcome to the PSI4 Forum! 2 July 16, 2015
Energy and Gradient From Gradient Call? 3 July 17, 2019
Read in from scf with psi4.core.Wavefunction.from_file()? 2 July 12, 2019
Bug in the E(30)ind SAPT correction? 3 July 12, 2019
The total binding energy in SAPT energy decomposition turns out to be positive 4 July 12, 2019
Dihedral scan optimisation fails partway through due to too many bad steps 9 July 9, 2019
Help for a Complete Beginner 5 July 9, 2019
Odd behaviour in diatomic molecule (Cl2) potential energy plot 8 July 8, 2019
Scan problem with symmetry 3 July 3, 2019
Problem with building Psi4-1.3 8 July 1, 2019
Density labels in fchk files 6 July 1, 2019
Basisset not set from freq on an atom at ump2 level 6 July 1, 2019
Failed to converge error for Asetatine atom 5 June 28, 2019
Cmake Error No external BLAS library found 3 June 26, 2019
Frequency calculations result in `<built-in method X of PyCapsule object at Y> returned NULL without setting an error` 11 June 25, 2019
SAPT (DFT) issues 1 June 24, 2019
Libvdwxc for vdW-DF-cx 1 June 23, 2019
Transition dipoles between Electronic and ground vibrational states 2 June 21, 2019
Issue with electrostatic potential calculation on a grid 6 June 20, 2019
Use of the previous geometry guess for the scf calculation 3 June 19, 2019
Fast computation of electrostatic potential on grid 3 June 16, 2019
RS-RFO Produces Geometry Convergence Problems for Constrained Optimization Scan 4 June 16, 2019
Save wavefunction/Density matrix as binary? 2 June 14, 2019
Optimization is encountered with problem! 13 June 14, 2019
Analytical gradients for double hybrids 2 June 14, 2019
Looks like a small error in psi4numpy 4 June 11, 2019
Vibrational transition magnetic dipole moments 2 June 11, 2019
Integrals with three zero indices in fcidump file 2 June 11, 2019
Estimation of XPS core level electron binding energies 12 June 7, 2019
Extracting orbitals for a state averaged calculation 8 June 5, 2019