Uncategorized


Topic Replies Activity
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
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
Orbital localization on a dimer system 4 August 4, 2019
Failure to converge DFT 27 August 2, 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 9 July 27, 2019
Custom optimization routine 4 July 27, 2019
Running PCM calculation with Psi4 module 3 May 23, 2019
Newbie - trying to do MOs and getting errors 18 May 15, 2019