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Most questions that are answered on the Psi4 Forums are answered by a small group of developers and powerusers. Their time and energy is divided between their own research, further Psi development, and helping users. Acc…

3 August 12, 2019
Welcome to the PSI4 Forum! 2 July 16, 2015
Multithreading in downloaded binary distribution 6 August 16, 2019
Frequency Calculation Stalls in JupyterNotebook / Python interpreter 3 August 15, 2019
X2C big 1-norm and reference wavefunction dependency 2 August 7, 2019
Beginner question: `wfn_return` gives same wfn for scf and mp2 calculation 6 August 6, 2019
Sow in driver.optimize() 3 August 6, 2019
Psi4conda-1.3.2-py37-Linux-x86_64 installation problem 5 August 5, 2019
SCF guess read ---fresh man 19 July 29, 2019
Regarding CISD calculation 6 July 26, 2019
How to obtain correct HF energy from matrices 11 July 25, 2019
Possible to port on GPU (CUDA)? 4 July 23, 2019
How to technically use fractional nuclear charges 1 July 23, 2019
Energy and Gradient From Gradient Call? 3 July 17, 2019
Read in from scf with psi4.core.Wavefunction.from_file()? 2 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
Scan problem with symmetry 3 July 3, 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
Frequency calculations result in `<built-in method X of PyCapsule object at Y> returned NULL without setting an error` 11 June 25, 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 4 August 18, 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