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Installing Psi4 on MacBook Air Apple M1 Ventura 13.1 Problem?
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9
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553
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May 16, 2023
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Installing PSI4 in native Windows
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14
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515
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August 11, 2023
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Two-particle density matrix from full CCSD(T) calculation
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17
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372
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October 30, 2023
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RuntimeError: Engine::lmax_exceeded -- angular momentum limit exceeded
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11
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474
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October 27, 2023
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Geometry Optimisation with CCSD
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9
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434
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June 16, 2023
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Wavefunction for a monoatomic molecule
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10
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333
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July 31, 2023
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ADIIS minimization failed. File a bug, and include your entire input and output ! ! files
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10
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312
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August 25, 2023
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Generate and animate vibrations using Psi4 and Blender
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3
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330
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December 22, 2023
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KE from CCSD density matrix not matching value in output file
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3
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201
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January 2, 2024
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Potential energy scan SAPT
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7
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492
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August 14, 2023
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Different "SCF" and "Reference" energies for a CCSD calculation?
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5
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239
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May 4, 2024
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Documentation links
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4
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215
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August 9, 2023
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Python Syntax Error in F-SAPT Process
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5
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342
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June 21, 2023
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Changes to output of optimization and frequency calculationsfor convenience
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3
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369
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November 23, 2023
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Psi4 doesn't run the optimization
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2
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431
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June 19, 2023
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Calculation bond energy using psi4
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2
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377
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May 18, 2023
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Resonance Structures and Input File
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7
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271
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November 12, 2023
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Optimization problem for an NO moleclue
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7
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260
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May 30, 2023
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Installing Psi4 for Mac silicon from source
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4
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318
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August 23, 2023
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Installing from source code for Mac silicon
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5
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290
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November 9, 2023
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Psi4 MACOS Silicon Download Problem?
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4
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308
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June 8, 2023
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How to align the atomic orbitals between pyscf and psi4
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8
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226
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March 13, 2024
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BasisSetNotFound, how should I avoid it
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4
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336
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May 22, 2023
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Change the point group when sulfur hexafluoride is optimized
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4
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303
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October 9, 2023
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Transition quadrupole moments
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7
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251
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October 14, 2023
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Maximum Dynamic Level Reached for Certain Conformers
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2
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392
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September 25, 2023
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Dispersion gradients
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5
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269
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January 22, 2024
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Gdma and libint2 version compatibility
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3
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298
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June 12, 2023
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Error that i'm getting while trying to run psi4
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3
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315
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August 10, 2023
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Energy calculation using CCSD
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3
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310
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July 2, 2023
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Fixed Dihedral Optimisation help
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6
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249
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August 7, 2023
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Geometry optimization
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2
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351
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June 6, 2023
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Error while running QM optimization on bonded parameter PSIO_ERROR: unit = 1, errval = 6
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3
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291
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August 22, 2023
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Optimizing Organometallic Complexes (lmax_exceeded -- angular momentum limit exceeded)
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5
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226
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March 12, 2024
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Maximum memory required for a job
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2
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331
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October 10, 2023
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Installation on Mac OS Silico: s-dftd3 not registered
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2
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348
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May 23, 2023
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DF-UMP2 and DF-CCSD(T) unrelaxed density not generated
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3
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347
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November 21, 2023
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Web page issue problem
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4
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266
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September 13, 2023
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Excitation energy, polarizability of certain moleclue
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5
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238
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July 14, 2023
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Sign convention for dipole moment in Psi4 (expectation value vs finite-field method)
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3
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315
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September 1, 2023
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Psi4 from the beginning
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3
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254
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July 12, 2023
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Private youtube link in manual
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2
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264
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May 19, 2023
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Psi4 compatibility issue
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3
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228
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July 18, 2023
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Cannot access MO ERI of heavy atoms in large basis set
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3
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232
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June 12, 2023
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Plotting XC potential in real space
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6
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179
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March 13, 2024
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Error using SAPT0-D3 and SAPT0-D3MBJ
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3
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307
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October 28, 2023
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Loading density matrix in SAPT calculation
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3
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240
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October 14, 2023
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Support for Fragment Molecular Orbital (FMO)
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3
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247
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November 14, 2023
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SAPT0 calculation crashes pointer error
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2
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257
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June 21, 2023
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Reusage of geometry information
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1
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282
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June 26, 2023
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