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Excitation energy, polarizability of certain moleclue
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5
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226
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July 14, 2023
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psi4.core.VBase and nblocks() issue
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0
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165
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July 13, 2023
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Psi4 from the beginning
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3
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250
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July 12, 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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301
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September 1, 2023
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Energy calculation using CCSD
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3
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294
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July 2, 2023
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PSI4/Optking Timeout
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4
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321
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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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229
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June 30, 2023
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Reusage of geometry information
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1
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276
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June 26, 2023
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Regarding g_convergence in optimisation
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1
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219
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June 26, 2023
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How to continue a SAPT0 calculation?
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1
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219
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June 26, 2023
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CASSCF - nan values
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0
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177
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June 25, 2023
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Python Syntax Error in F-SAPT Process
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5
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331
|
June 21, 2023
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SAPT0 calculation crashes pointer error
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2
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243
|
June 21, 2023
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Psi4 doesn't run the optimization
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2
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411
|
June 19, 2023
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Psi4 clean + scratch space
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0
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242
|
June 19, 2023
|
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Several way to get wavefunction?
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3
|
199
|
August 16, 2023
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Geometry Optimisation with CCSD
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9
|
427
|
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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165
|
June 15, 2023
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Cannot access MO ERI of heavy atoms in large basis set
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3
|
227
|
June 12, 2023
|
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Gdma and libint2 version compatibility
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3
|
284
|
June 12, 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 on MacBook Air Apple M1 Ventura 13.1 Problem?
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9
|
533
|
May 16, 2023
|
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Geometry optimization
|
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2
|
341
|
June 6, 2023
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Wavefunction for a monoatomic molecule
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|
10
|
328
|
July 31, 2023
|
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Optimization problem for an NO moleclue
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|
7
|
252
|
May 30, 2023
|
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Convergence problem
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1
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253
|
May 23, 2023
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Installation on Mac OS Silico: s-dftd3 not registered
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2
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331
|
May 23, 2023
|
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BasisSetNotFound, how should I avoid it
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4
|
323
|
May 22, 2023
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Private youtube link in manual
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2
|
256
|
May 19, 2023
|
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Calculation bond energy using psi4
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|
2
|
363
|
May 18, 2023
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