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Error in eom-cc2 calculation - huge scratch
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4
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281
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April 3, 2023
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FROZEN_DISTANCE command - still working?
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11
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434
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March 31, 2023
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Using existing JK object in psi4numpy
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2
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243
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March 29, 2023
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WFN not saved from a frequency calculation
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0
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248
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March 29, 2023
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Memory/Core effect on reproducing calculations to higher precision
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2
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216
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March 27, 2023
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Frequency calculation extremely slow
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7
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500
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May 24, 2023
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Error after using pk = Psikit()
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1
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218
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March 24, 2023
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Vibrational Hamiltonian
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1
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203
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March 16, 2023
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SCF calculations of an optimized geometry is slow to converge
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10
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563
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March 14, 2023
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SAPT0, open-shell and closed-shell intermolecular interaction; DFHelper:get tensor:read error
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3
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316
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March 11, 2023
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Modified cc-pv5z basis set in PSI4?
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3
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242
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March 7, 2023
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Integral transformation using abelian symmetry
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3
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211
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February 25, 2023
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More detailed explanation of guess_mix
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7
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253
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April 25, 2023
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SCF iterations do not converge in water - Zn2+ system
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3
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284
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February 24, 2023
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Frequency calculation on an optimized geometry + thermodynamic analysis
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5
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415
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February 22, 2023
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GDMA problem: "CC" density not found
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0
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215
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February 17, 2023
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Reallocation of matrix object 'Ca' with new matrix of different dimension
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3
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197
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February 15, 2023
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Error with Pb scf calculation
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8
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719
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February 9, 2023
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Constraining spins to an atom
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12
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338
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February 3, 2023
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Problem with Psi4 installation
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1
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328
|
January 25, 2023
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Different energies and much longer time for DKH2 comparing with molpro
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6
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333
|
March 26, 2023
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Psi4 exitfunctions error messages at the end of multi-step parallel calculation
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3
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333
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January 23, 2023
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Lmax_exceeded error for optimizing single Zinc ion
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5
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470
|
January 22, 2023
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FIXED_DIHEDRAL is not a valid option
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5
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502
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January 20, 2023
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Forrtl: severe (174): SIGSEGV, segmentation fault occurred when calculating DFT energy
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11
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562
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January 20, 2023
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Multiplicity default
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2
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196
|
January 17, 2023
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Help with using refactored Vector class
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4
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240
|
March 7, 2023
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Output visualization
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1
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498
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January 2, 2023
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wB97X-D4BJ missing D4 gradients?
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9
|
547
|
December 29, 2022
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Psi4 v1.7 conda availability?
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5
|
320
|
February 22, 2023
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