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SCF iterations do not converge in 2000 iterations
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20
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403
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May 4, 2023
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Installing Psi4 on MacBook Air Apple M1 Ventura 13.1 Problem?
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9
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535
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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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501
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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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363
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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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461
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October 27, 2023
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Geometry Optimisation with CCSD
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9
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428
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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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329
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July 31, 2023
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Optimisation followed with dimer trajectory
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10
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321
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July 4, 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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302
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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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310
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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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195
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January 2, 2024
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Potential energy scan SAPT
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7
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466
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August 14, 2023
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Documentation links
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4
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214
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August 9, 2023
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Different "SCF" and "Reference" energies for a CCSD calculation?
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4
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206
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March 5, 2024
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Python Syntax Error in F-SAPT Process
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5
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333
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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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359
|
November 23, 2023
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Calculation bond energy using psi4
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2
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364
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May 18, 2023
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Problems with running PCM - IEFPCM
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2
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419
|
May 9, 2023
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Psi4 doesn't run the optimization
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2
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415
|
June 19, 2023
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Resonance Structures and Input File
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7
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262
|
November 12, 2023
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Optimization problem for an NO moleclue
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7
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254
|
May 30, 2023
|
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Psi4 MACOS Silicon Download Problem?
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4
|
301
|
June 8, 2023
|
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Installing Psi4 for Mac silicon from source
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4
|
300
|
August 23, 2023
|
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Change the point group when sulfur hexafluoride is optimized
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4
|
294
|
October 9, 2023
|
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Installing from source code for Mac silicon
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5
|
264
|
November 9, 2023
|
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Transition quadrupole moments
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7
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246
|
October 14, 2023
|
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BasisSetNotFound, how should I avoid it
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4
|
323
|
May 22, 2023
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S-dftd3 for psi4
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2
|
340
|
May 3, 2023
|
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Dispersion gradients
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5
|
253
|
January 22, 2024
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Gdma and libint2 version compatibility
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3
|
287
|
June 12, 2023
|
|
Maximum Dynamic Level Reached for Certain Conformers
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2
|
377
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September 25, 2023
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Fixed Dihedral Optimisation help
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6
|
243
|
August 7, 2023
|
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Energy calculation using CCSD
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3
|
300
|
July 2, 2023
|
|
Error that i'm getting while trying to run psi4
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3
|
300
|
August 10, 2023
|
|
Geometry optimization
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2
|
343
|
June 6, 2023
|
|
How to align the atomic orbitals between pyscf and psi4
|
|
8
|
190
|
March 13, 2024
|
|
Error while running QM optimization on bonded parameter PSIO_ERROR: unit = 1, errval = 6
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3
|
276
|
August 22, 2023
|
|
Maximum memory required for a job
|
|
2
|
321
|
October 10, 2023
|
|
Installation on Mac OS Silico: s-dftd3 not registered
|
|
2
|
334
|
May 23, 2023
|
|
Web page issue problem
|
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4
|
261
|
September 13, 2023
|
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DF-UMP2 and DF-CCSD(T) unrelaxed density not generated
|
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3
|
339
|
November 21, 2023
|
|
Excitation energy, polarizability of certain moleclue
|
|
5
|
227
|
July 14, 2023
|
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Optimizing Organometallic Complexes (lmax_exceeded -- angular momentum limit exceeded)
|
|
5
|
200
|
March 12, 2024
|
|
Sign convention for dipole moment in Psi4 (expectation value vs finite-field method)
|
|
3
|
303
|
September 1, 2023
|
|
Psi4 from the beginning
|
|
3
|
251
|
July 12, 2023
|
|
How to set auxiliary Basis set to go with custom 6-311+G**
|
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3
|
271
|
May 3, 2023
|
|
Private youtube link in manual
|
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2
|
258
|
May 19, 2023
|
|
Psi4 compatibility issue
|
|
3
|
222
|
July 18, 2023
|
|
Cannot access MO ERI of heavy atoms in large basis set
|
|
3
|
227
|
June 12, 2023
|
|
Error using SAPT0-D3 and SAPT0-D3MBJ
|
|
3
|
293
|
October 28, 2023
|