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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
How expensive/accurate is OMP2? 8 February 19, 2020
CIS calculation failing, bus error 3 February 18, 2020
A simultaneous rigid scan and SAPT analysis 3 February 15, 2020
Where was psi4 installed? 5 February 14, 2020
Scaled opposite spin (SOS) not changing orbital-optimized MP2 (OMP2) 6 February 14, 2020
SAPT calculation using user-defined basis sets for a given system such as H3N...ICl 1 February 13, 2020
Geometry Optimisation with arbitrary wavefunction 3 February 13, 2020
Fractional electron calculations with DH-DFT 1 February 12, 2020
Atomic Forces from Electron Density 4 February 12, 2020
Simultenous OPT+FREQ+FCHK 7 February 12, 2020
Basis set Assignment problem 9 February 11, 2020
Frozen bond+bend 2 February 10, 2020
Singlet carbene geometry opt 7 February 10, 2020
Frequency Calculation Stalls in JupyterNotebook / Python interpreter 7 February 7, 2020
Optimize and Frequency with formatted check point 2 February 7, 2020
How does Psi4 accelerate the convergence of the CPHF equations in the computation of E20indr? 4 February 5, 2020
Restarting a SCF with another reference SCF wavefunction 8 February 5, 2020
DF-MP2 produces error for non-covalent interaction 5 February 4, 2020
How to Calculate ESP Charges with DFT/6,311G++(2d,2p)? 9 February 2, 2020
Cfour outfile inconsistent with Cfour GRD 3 January 18, 2020
Psi4conda-1.3.2-py37-Linux-x86_64 installation problem 14 January 18, 2020
Can GDMA code be run in parallel? 3 January 17, 2020
HOMO LUMO for 2D systems 2 January 16, 2020
Termination during Potential Surface Scans using CCSD(T) with ANO-DK3 basis set 4 January 10, 2020
Can psi4 Calcuate Magnetic Moments? 3 January 10, 2020
Does CCSD and CCSD(T) run in multi-thread mode? 3 December 5, 2019
Orthogonality constrained density functional theory (OCDFT) and near-edge X-ray absorption (NEXAS) spectra 3 December 5, 2019
AO2SO and SO2AO transformations, spherical functions 12 December 2, 2019