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PSI4/Optking Timeout
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4
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324
|
June 30, 2023
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AttributeError: 'psi4.core.RHF' object has no attribute 'set_PCM'
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0
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230
|
June 30, 2023
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Reusage of geometry information
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1
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278
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June 26, 2023
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CASSCF - nan values
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0
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179
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June 25, 2023
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Psi4 clean + scratch space
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0
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245
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June 19, 2023
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Several way to get wavefunction?
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3
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203
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August 16, 2023
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Geometry Optimisation with CCSD
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9
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429
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June 16, 2023
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Possible performance regression with Coupled-DIIS in closed-shell OO-MP3 between 1.6 and 1.7
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2
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171
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June 15, 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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229
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June 12, 2023
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Psi4 MACOS Silicon Download Problem?
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4
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304
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June 8, 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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Optimization problem for an NO moleclue
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7
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255
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May 30, 2023
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BasisSetNotFound, how should I avoid it
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4
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323
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May 22, 2023
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Calculation bond energy using psi4
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2
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365
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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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422
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May 9, 2023
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ESP, Electronic Density, and Hirshfeld Surfaces
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0
|
229
|
May 6, 2023
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Fatal Error: Cannot set element X since there are only X elements
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20
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561
|
May 4, 2023
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SCF iterations do not converge in 2000 iterations
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20
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403
|
May 4, 2023
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How to set auxiliary Basis set to go with custom 6-311+G**
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3
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273
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May 3, 2023
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S-dftd3 for psi4
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2
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340
|
May 3, 2023
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Unrecognized point group bits
|
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23
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349
|
May 2, 2023
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Psi4 Takes too Long to Save Computation Results to Python Notebook
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4
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226
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April 24, 2023
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psi4.core.NumIntHelper - how to use?
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9
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391
|
April 23, 2023
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DETCI seg fault when asking for the two-particle density matrix
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0
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188
|
April 20, 2023
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Proper installation of the skipped and failed modules
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1
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248
|
April 17, 2023
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Optking Opt_coordinates: Both query
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4
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254
|
April 14, 2023
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Nvc++ compiler from nvidia hpc sdk
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1
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486
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April 5, 2023
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Error in eom-cc2 calculation - huge scratch
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4
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270
|
April 3, 2023
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FROZEN_DISTANCE command - still working?
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11
|
421
|
March 31, 2023
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Using existing JK object in psi4numpy
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2
|
236
|
March 29, 2023
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