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Topic Replies Activity
Excited State Diagnostics for CC2 2 September 21, 2019
Torsiondrive crashes with basis dzvp and b3lyp-d3bj method 6 November 13, 2019
EDA analysis with psi4 17 September 13, 2019
Is my T2 truncation scheme for CCSD a good idea? 9 August 30, 2019
Beginner question: `wfn_return` gives same wfn for scf and mp2 calculation 8 October 26, 2019
Frequency Calculation Stalls in JupyterNotebook / Python interpreter 3 August 15, 2019
X2C big 1-norm and reference wavefunction dependency 2 August 7, 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 20 September 27, 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? 4 September 15, 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
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
Looks like a small error in psi4numpy 4 June 11, 2019