Psi4 – Open-Source Quantum Chemistry

Topic	Replies	Views	Activity
Making Topics that Get Answered 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…	2	2843	August 12, 2019
Welcome to the PSI4 Forum!	1	22334	July 16, 2015
Wavefunction for a monoatomic molecule	5	29	May 31, 2023
qcelemental.exceptions.ValidationError: Following atoms are too close	0	3	May 31, 2023
Optimization problem for an NO moleclue	6	26	May 30, 2023
Geometry optimization Geometry Optimization	1	30	May 26, 2023
Convergence problem Geometry Optimization	1	41	May 23, 2023
Installation on Mac OS Silico: s-dftd3 not registered build	2	45	May 23, 2023
BasisSetNotFound, how should I avoid it	3	38	May 22, 2023
Private youtube link in manual SAPT	2	45	May 19, 2023
Calculation bond energy using psi4	2	48	May 18, 2023
Installing Psi4 on MacBook Air Apple M1 Ventura 13.1 Problem? build	9	82	May 16, 2023
Problems with running PCM - IEFPCM	2	64	May 9, 2023
ESP, Electronic Density, and Hirshfeld Surfaces	0	43	May 6, 2023
Optimisation followed with dimer trajectory Geometry Optimization	9	58	May 5, 2023
Fatal Error: Cannot set element X since there are only X elements	20	233	May 4, 2023
SCF iterations do not converge in 2000 iterations	20	81	May 4, 2023
How to set auxiliary Basis set to go with custom 6-311+G**	2	69	May 3, 2023
S-dftd3 for psi4	2	58	May 3, 2023
Unrecognized point group bits	23	112	May 2, 2023
SIGSEGV, segmentation fault occured during transition state search Geometry Optimization	5	95	May 1, 2023
Defining frozen core settings in Psi4 for a composite scheme feature-request	1	55	April 25, 2023
Psi4 Takes too Long to Save Computation Results to Python Notebook	4	46	April 24, 2023
psi4.core.NumIntHelper - how to use?	8	93	April 23, 2023
DETCI seg fault when asking for the two-particle density matrix	0	45	April 20, 2023
Proper installation of the skipped and failed modules	1	64	April 17, 2023
Out of memory using PCM model: Geom. optimization of lithiated ethylene carbonate Geometry Optimization	2	94	April 15, 2023
Optking Opt_coordinates: Both query	3	58	April 14, 2023
Issues with IRC calculations following a frequency calculations Geometry Optimization	8	114	April 11, 2023
Nvc++ compiler from nvidia hpc sdk	1	103	April 5, 2023

Making Topics that Get Answered

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…