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Two-particle density matrix from full CCSD(T) calculation
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17
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359
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October 30, 2023
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Maximum memory required for a job
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2
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321
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October 10, 2023
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Getting individual orbital energies of atoms
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1
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253
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October 5, 2023
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Natural Population Analysis in PSI4
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0
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211
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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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196
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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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259
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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
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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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240
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November 7, 2023
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Navigating exotic electronic states with DOCC and SOCC
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1
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192
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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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201
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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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278
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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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301
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August 25, 2023
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RuntimeError: Engine::lmax_exceeded -- angular momentum limit exceeded
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11
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460
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October 27, 2023
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Transition quadrupole moments
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7
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245
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October 14, 2023
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Potential energy scan SAPT
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7
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465
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August 14, 2023
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Error that i'm getting while trying to run psi4
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3
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297
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August 10, 2023
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Documentation links
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4
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212
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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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207
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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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279
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August 7, 2023
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Fixed Dihedral Optimisation help
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6
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239
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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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165
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August 6, 2023
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Fatal Error: PSIO_ERROR:
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2
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231
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July 22, 2023
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Psi4 compatibility issue
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3
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222
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July 18, 2023
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Error with optimising enzyme with metal ion
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2
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231
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July 15, 2023
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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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302
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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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