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Maximum memory required for a job
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2
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320
|
October 10, 2023
|
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Getting individual orbital energies of atoms
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1
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252
|
October 5, 2023
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Natural Population Analysis in PSI4
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0
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209
|
September 24, 2023
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Write molden wavefunction after pcm
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0
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193
|
September 23, 2023
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Resonance Structures and Input File
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7
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258
|
November 12, 2023
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Web page issue problem
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4
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260
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September 13, 2023
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Energy window / orbital selection in tddft
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3
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201
|
September 8, 2023
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How can I parse output file after the calculation finishes?
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3
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239
|
November 7, 2023
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Navigating exotic electronic states with DOCC and SOCC
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1
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190
|
September 8, 2023
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Freezing corrdinates of fragments, image charge correction
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0
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200
|
September 1, 2023
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PCM solver issue on Windows
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3
|
277
|
October 29, 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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298
|
August 25, 2023
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RuntimeError: Engine::lmax_exceeded -- angular momentum limit exceeded
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11
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454
|
October 27, 2023
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Transition quadrupole moments
|
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7
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245
|
October 14, 2023
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Potential energy scan SAPT
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7
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462
|
August 14, 2023
|
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Error that i'm getting while trying to run psi4
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3
|
297
|
August 10, 2023
|
|
Documentation links
|
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4
|
212
|
August 9, 2023
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Using GCP B97-3C in psi4
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3
|
207
|
August 8, 2023
|
|
Obtain one and two particle density matrix for ccsd(T)
|
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0
|
272
|
August 7, 2023
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Fixed Dihedral Optimisation help
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6
|
236
|
August 7, 2023
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How to get density matrix derivatives over nuclear positions in SCF calculations?
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0
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163
|
August 6, 2023
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|
Fatal Error: PSIO_ERROR:
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2
|
230
|
July 22, 2023
|
|
Psi4 compatibility issue
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3
|
219
|
July 18, 2023
|
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Error with optimising enzyme with metal ion
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2
|
230
|
July 15, 2023
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|
Excitation energy, polarizability of certain moleclue
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|
5
|
224
|
July 14, 2023
|
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psi4.core.VBase and nblocks() issue
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0
|
165
|
July 13, 2023
|
|
Psi4 from the beginning
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3
|
248
|
July 12, 2023
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|
Sign convention for dipole moment in Psi4 (expectation value vs finite-field method)
|
|
3
|
298
|
September 1, 2023
|
|
Energy calculation using CCSD
|
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3
|
290
|
July 2, 2023
|
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PSI4/Optking Timeout
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|
4
|
321
|
June 30, 2023
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