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	3087	August 12, 2019
Welcome to the PSI4 Forum!	1	22494	July 16, 2015
Maximum Dynamic Level Reached for Certain Conformers Geometry Optimization	1	29	September 21, 2023
Two-particle density matrix from full CCSD(T) calculation	4	7	September 21, 2023
Resonance Structures and Input File	6	74	September 13, 2023
Web page issue problem	4	68	September 13, 2023
How can I project the Gaussian functions onto a basis of atomic orbitals? feature-request	1	22	September 12, 2023
Energy window / orbital selection in tddft	3	26	September 8, 2023
How can I parse output file after the calculation finishes?	2	51	September 8, 2023
Job ends with error "timed out after 30 seconds" Geometry Optimization	0	39	September 8, 2023
Job ended without warning Geometry Optimization	0	28	September 8, 2023
Navigating exotic electronic states with DOCC and SOCC	1	30	September 8, 2023
Freezing corrdinates of fragments, image charge correction	0	35	September 1, 2023
Changes to output of optimization and frequency calculationsfor convenience feature-request	2	84	August 31, 2023
PCM solver issue on Windows	2	65	August 30, 2023
Error using SAPT0-D3 and SAPT0-D3MBJ SAPT	2	60	August 29, 2023
ADIIS minimization failed. File a bug, and include your entire input and output ! ! files	10	75	August 25, 2023
Installing Psi4 for Mac silicon from source build	3	66	August 23, 2023
Ghost atoms in SAPT SAPT	5	779	August 22, 2023
Error while running QM optimization on bonded parameter PSIO_ERROR: unit = 1, errval = 6 Geometry Optimization	3	96	August 22, 2023
RuntimeError: Engine::lmax_exceeded -- angular momentum limit exceeded	10	195	August 21, 2023
Transition quadrupole moments	6	69	August 15, 2023
Potential energy scan SAPT	6	160	August 14, 2023
Input for SAPT0 SAPT	1	60	August 14, 2023
Installing PSI4 in native Windows SAPT	14	214	August 11, 2023
Error that i'm getting while trying to run psi4	3	63	August 10, 2023
Specifying UHF is ignored in PsiAPI Geometry Optimization	1	56	August 10, 2023
Documentation links	4	76	August 9, 2023
Using GCP B97-3C in psi4	2	63	August 8, 2023
Obtain one and two particle density matrix for ccsd(T)	0	74	August 7, 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…