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	2700	August 12, 2019
Welcome to the PSI4 Forum!	1	22259	July 16, 2015
Issues with IRC calculations following a frequency calculations Geometry Optimization	1	14	March 30, 2023
FROZEN_DISTANCE command - still working?	9	51	March 30, 2023
Indexing at 0 or 1 for GeomeTRIC integration Geometry Optimization	2	15	March 30, 2023
Nvc++ compiler from nvidia hpc sdk	0	9	March 30, 2023
Using existing JK object in psi4numpy	2	20	March 29, 2023
WFN not saved from a frequency calculation	0	11	March 29, 2023
Memory/Core effect on reproducing calculations to higher precision	2	29	March 27, 2023
How to pass an array in Psi4 plugin development? Developer News & Discussion	1	38	March 27, 2023
Frequency calculation extremely slow	6	82	March 25, 2023
Out of memory using PCM model: Geom. optimization of lithiated ethylene carbonate Geometry Optimization	1	38	March 24, 2023
Error after using pk = Psikit()	1	27	March 24, 2023
Calculated of energy decomposition with Not converge SCF Developer News & Discussion	4	43	March 20, 2023
Psi4 cartesian coordinates precision from same starting point geometry Geometry Optimization	10	102	March 16, 2023
Vibrational Hamiltonian	1	30	March 16, 2023
SCF calculations of an optimized geometry is slow to converge	9	97	March 14, 2023
SAPT0, open-shell and closed-shell intermolecular interaction; DFHelper:get tensor:read error	2	112	March 11, 2023
Modified cc-pv5z basis set in PSI4?	3	60	March 7, 2023
"Maximum dynamic_level reached" Geometry Optimization	6	148	February 27, 2023
Fatal Error: Cannot set element X since there are only X elements	19	166	February 25, 2023
Integral transformation using abelian symmetry	2	45	February 25, 2023
More detailed explanation of guess_mix	6	66	February 24, 2023
SCF iterations do not converge in water - Zn2+ system	3	60	February 24, 2023
Frequency calculation on an optimized geometry + thermodynamic analysis	5	92	February 22, 2023
GDMA problem: "CC" density not found	0	32	February 17, 2023
Reallocation of matrix object 'Ca' with new matrix of different dimension	3	45	February 15, 2023
Error with Pb scf calculation	8	231	February 9, 2023
Constraining spins to an atom	12	161	February 3, 2023
Problem with Psi4 installation	1	90	January 25, 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…