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	3272	August 12, 2019
Welcome to the PSI4 Forum!	1	22659	July 16, 2015
Generate and animate vibrations using Psi4 and Blender Psi4Education	0	10	November 28, 2023
Changes to output of optimization and frequency calculationsfor convenience feature-request	3	190	November 23, 2023
Dispersion gradients	4	59	November 23, 2023
Fchk() of CCSD(T) broken for PSI4-1.8 and 1.8.1	1	109	November 21, 2023
DF-UMP2 and DF-CCSD(T) unrelaxed density not generated	2	170	November 21, 2023
Excited state geometry optimization Geometry Optimization	2	59	November 16, 2023
Support for Fragment Molecular Orbital (FMO)	2	59	November 14, 2023
Constrained geometry optimization - completely fixing cartesian xyz coordinates Geometry Optimization	0	58	November 12, 2023
FSAPT calculations for cucurbiy[7]uryl complex with L-DOPA SAPT	2	76	November 9, 2023
Installing from source code for Mac silicon build	5	76	November 9, 2023
EOM-CC3 calculation	1	55	November 7, 2023
EOM-CC3 calculation of triplet excited state	1	76	November 6, 2023
Restarting DFT calculation from DF electron density	2	61	November 2, 2023
Undefined CCEOM variables	2	73	November 1, 2023
Two-particle density matrix from full CCSD(T) calculation	16	192	October 30, 2023
Force acting on each atom SAPT	1	82	October 17, 2023
Loading density matrix in SAPT calculation SAPT	3	110	October 14, 2023
Maximum memory required for a job	2	127	October 10, 2023
Change the point group when sulfur hexafluoride is optimized Geometry Optimization	4	174	October 9, 2023
Getting individual orbital energies of atoms	1	116	October 5, 2023
Some Questions in Exploring Novel Metal-Bioorganic Interactions using SAPT Analysis in Psi4 SAPT	0	122	September 26, 2023
Maximum Dynamic Level Reached for Certain Conformers Geometry Optimization	2	158	September 25, 2023
Natural Population Analysis in PSI4	0	106	September 24, 2023
Write molden wavefunction after pcm	0	102	September 23, 2023
Resonance Structures and Input File	7	151	November 12, 2023
Web page issue problem	4	171	September 13, 2023
How can I project the Gaussian functions onto a basis of atomic orbitals? feature-request	1	111	September 12, 2023
Energy window / orbital selection in tddft	3	118	September 8, 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…