Topic Replies Activity
DF-CCSD with aug-cc-pv6z? 4 March 18, 2020
Any easy way to generate a 3D (cubic) grid of density in RAM? 9 March 18, 2020
Dipole moment calculation with finite field doesn't work 14 March 13, 2020
DF-OCC iterations are diverging 13 March 12, 2020
Error for sapt dmp2 calculation 5 March 10, 2020
Slight mismatching of CASSCF between "Total MCSCF energy" and "MCSCF root 0 energy" 3 March 10, 2020
Calculating ESP's based on a list of user-defined Cartesian coordinates 3 March 4, 2020
How expensive/accurate is OMP2? 14 March 2, 2020
NBO analysis with different methods 4 February 26, 2020
How to force psi4 use memdfjk 7 February 24, 2020
Controlling projection of translations and rotations 2 February 23, 2020
Geometry Optimisation with arbitrary wavefunction 5 February 21, 2020
CIS calculation failing, bus error 4 February 21, 2020
A simultaneous rigid scan and SAPT analysis 3 February 15, 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
Fractional electron calculations with DH-DFT 1 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 3 April 7, 2020
How does Psi4 accelerate the convergence of the CPHF equations in the computation of E20indr? 5 April 5, 2020
Restarting a SCF with another reference SCF wavefunction 9 April 5, 2020
DF-MP2 produces error for non-covalent interaction 6 April 4, 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? 4 March 17, 2020
HOMO LUMO for 2D systems 2 January 16, 2020