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Memory/Core effect on reproducing calculations to higher precision
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2
|
208
|
March 27, 2023
|
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Frequency calculation extremely slow
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7
|
453
|
May 24, 2023
|
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Error after using pk = Psikit()
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1
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203
|
March 24, 2023
|
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Vibrational Hamiltonian
|
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1
|
192
|
March 16, 2023
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SCF calculations of an optimized geometry is slow to converge
|
|
10
|
511
|
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
|
305
|
March 11, 2023
|
|
Modified cc-pv5z basis set in PSI4?
|
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3
|
219
|
March 7, 2023
|
|
Integral transformation using abelian symmetry
|
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3
|
204
|
February 25, 2023
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More detailed explanation of guess_mix
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7
|
245
|
April 25, 2023
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SCF iterations do not converge in water - Zn2+ system
|
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3
|
269
|
February 24, 2023
|
|
Frequency calculation on an optimized geometry + thermodynamic analysis
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5
|
392
|
February 22, 2023
|
|
GDMA problem: "CC" density not found
|
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0
|
204
|
February 17, 2023
|
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Reallocation of matrix object 'Ca' with new matrix of different dimension
|
|
3
|
189
|
February 15, 2023
|
|
Error with Pb scf calculation
|
|
8
|
688
|
February 9, 2023
|
|
Constraining spins to an atom
|
|
12
|
326
|
February 3, 2023
|
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Problem with Psi4 installation
|
|
1
|
307
|
January 25, 2023
|
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Different energies and much longer time for DKH2 comparing with molpro
|
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6
|
312
|
March 26, 2023
|
|
Psi4 exitfunctions error messages at the end of multi-step parallel calculation
|
|
3
|
311
|
January 23, 2023
|
|
Lmax_exceeded error for optimizing single Zinc ion
|
|
5
|
440
|
January 22, 2023
|
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FIXED_DIHEDRAL is not a valid option
|
|
5
|
479
|
January 20, 2023
|
|
Forrtl: severe (174): SIGSEGV, segmentation fault occurred when calculating DFT energy
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|
11
|
530
|
January 20, 2023
|
|
Multiplicity default
|
|
2
|
184
|
January 17, 2023
|
|
Help with using refactored Vector class
|
|
4
|
225
|
March 7, 2023
|
|
Output visualization
|
|
1
|
469
|
January 2, 2023
|
|
wB97X-D4BJ missing D4 gradients?
|
|
9
|
515
|
December 29, 2022
|
|
Psi4 v1.7 conda availability?
|
|
5
|
313
|
February 22, 2023
|
|
Dihedral angle in FFparam-gui
|
|
2
|
289
|
December 21, 2022
|
|
Unit of Isosurface value
|
|
2
|
187
|
December 20, 2022
|
|
Multiplicity in Molecule Keywords
|
|
3
|
324
|
December 14, 2022
|
|
Interaction energy of O2 dimers - script doubt
|
|
4
|
356
|
December 14, 2022
|