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Topic Replies Activity
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
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
Frequency Calculation Stalls in JupyterNotebook / Python interpreter 7 February 7, 2020
Optimize and Frequency with formatted check point 3 April 7, 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
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
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
Not an element error: Oganesson 2 November 28, 2019
BSSE calculations 2 November 26, 2019
Spherical averaging of occupied orbitals on atoms 1 November 25, 2019
Regarding CASSCF Calculation 5 November 23, 2019
MP2 natural orbitals for MCSCF 5 November 22, 2019
MP2 polarizability using finite field 3 November 20, 2019
Optimizing the geometry of organometallic molecule, problems 42 November 19, 2019
Force Consistency? 6 November 13, 2019
How to perform excited state calculation with CASSCF 3 January 11, 2020