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Getting individual orbital energies of atoms
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1
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267
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October 5, 2023
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Some Questions in Exploring Novel Metal-Bioorganic Interactions using SAPT Analysis in Psi4
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0
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258
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September 26, 2023
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Maximum Dynamic Level Reached for Certain Conformers
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2
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392
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September 25, 2023
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Natural Population Analysis in PSI4
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0
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217
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September 24, 2023
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Write molden wavefunction after pcm
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0
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202
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September 23, 2023
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Resonance Structures and Input File
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7
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271
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November 12, 2023
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Web page issue problem
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4
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266
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September 13, 2023
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How can I project the Gaussian functions onto a basis of atomic orbitals?
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1
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236
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September 12, 2023
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Energy window / orbital selection in tddft
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3
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206
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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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248
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November 7, 2023
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Job ends with error "timed out after 30 seconds"
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0
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259
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September 8, 2023
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Job ended without warning
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0
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266
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September 8, 2023
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Navigating exotic electronic states with DOCC and SOCC
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1
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202
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September 8, 2023
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Freezing corrdinates of fragments, image charge correction
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0
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209
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September 1, 2023
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PCM solver issue on Windows
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3
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286
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October 29, 2023
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Error using SAPT0-D3 and SAPT0-D3MBJ
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3
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305
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October 28, 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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311
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August 25, 2023
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Installing Psi4 for Mac silicon from source
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4
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317
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August 23, 2023
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Ghost atoms in SAPT
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5
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1318
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August 22, 2023
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Error while running QM optimization on bonded parameter PSIO_ERROR: unit = 1, errval = 6
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3
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291
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August 22, 2023
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RuntimeError: Engine::lmax_exceeded -- angular momentum limit exceeded
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11
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474
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October 27, 2023
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Transition quadrupole moments
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7
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251
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October 14, 2023
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Potential energy scan SAPT
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7
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488
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August 14, 2023
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Input for SAPT0
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1
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309
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August 14, 2023
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Installing PSI4 in native Windows
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14
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514
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August 11, 2023
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Error that i'm getting while trying to run psi4
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3
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315
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August 10, 2023
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Specifying UHF is ignored in PsiAPI
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1
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217
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August 10, 2023
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Documentation links
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4
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215
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August 9, 2023
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Using GCP B97-3C in psi4
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3
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214
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August 8, 2023
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Obtain one and two particle density matrix for ccsd(T)
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0
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325
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August 7, 2023
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