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Fatal Error: PSIO_ERROR:
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2
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235
|
July 22, 2023
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Print Exchange contribution in hybrid DFT Functional
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0
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204
|
July 19, 2023
|
|
Psi4 compatibility issue
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|
3
|
227
|
July 18, 2023
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Error with optimising enzyme with metal ion
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2
|
240
|
July 15, 2023
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Excitation energy, polarizability of certain moleclue
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5
|
233
|
July 14, 2023
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psi4.core.VBase and nblocks() issue
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0
|
170
|
July 13, 2023
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|
Psi4 from the beginning
|
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3
|
254
|
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
|
308
|
September 1, 2023
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Energy calculation using CCSD
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3
|
304
|
July 2, 2023
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|
PSI4/Optking Timeout
|
|
4
|
331
|
June 30, 2023
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AttributeError: 'psi4.core.RHF' object has no attribute 'set_PCM'
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|
0
|
233
|
June 30, 2023
|
|
Reusage of geometry information
|
|
1
|
281
|
June 26, 2023
|
|
Regarding g_convergence in optimisation
|
|
1
|
225
|
June 26, 2023
|
|
How to continue a SAPT0 calculation?
|
|
1
|
227
|
June 26, 2023
|
|
CASSCF - nan values
|
|
0
|
183
|
June 25, 2023
|
|
Python Syntax Error in F-SAPT Process
|
|
5
|
337
|
June 21, 2023
|
|
SAPT0 calculation crashes pointer error
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|
2
|
249
|
June 21, 2023
|
|
Psi4 doesn't run the optimization
|
|
2
|
424
|
June 19, 2023
|
|
Psi4 clean + scratch space
|
|
0
|
248
|
June 19, 2023
|
|
Several way to get wavefunction?
|
|
3
|
207
|
August 16, 2023
|
|
Geometry Optimisation with CCSD
|
|
9
|
432
|
June 16, 2023
|
|
Possible performance regression with Coupled-DIIS in closed-shell OO-MP3 between 1.6 and 1.7
|
|
2
|
175
|
June 15, 2023
|
|
Cannot access MO ERI of heavy atoms in large basis set
|
|
3
|
230
|
June 12, 2023
|
|
Gdma and libint2 version compatibility
|
|
3
|
292
|
June 12, 2023
|
|
Psi4 MACOS Silicon Download Problem?
|
|
4
|
305
|
June 8, 2023
|
|
Installing Psi4 on MacBook Air Apple M1 Ventura 13.1 Problem?
|
|
9
|
543
|
May 16, 2023
|
|
Geometry optimization
|
|
2
|
347
|
June 6, 2023
|
|
Wavefunction for a monoatomic molecule
|
|
10
|
330
|
July 31, 2023
|
|
Optimization problem for an NO moleclue
|
|
7
|
258
|
May 30, 2023
|
|
Convergence problem
|
|
1
|
261
|
May 23, 2023
|