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Optimization problem for an NO moleclue
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7
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259
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May 30, 2023
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Convergence problem
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1
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261
|
May 23, 2023
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Installation on Mac OS Silico: s-dftd3 not registered
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2
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344
|
May 23, 2023
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BasisSetNotFound, how should I avoid it
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4
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332
|
May 22, 2023
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Private youtube link in manual
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2
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261
|
May 19, 2023
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Calculation bond energy using psi4
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2
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374
|
May 18, 2023
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Problems with running PCM - IEFPCM
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2
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438
|
May 9, 2023
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ESP, Electronic Density, and Hirshfeld Surfaces
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0
|
236
|
May 6, 2023
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Optimisation followed with dimer trajectory
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10
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325
|
July 4, 2023
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Fatal Error: Cannot set element X since there are only X elements
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20
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572
|
May 4, 2023
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SCF iterations do not converge in 2000 iterations
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20
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412
|
May 4, 2023
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How to set auxiliary Basis set to go with custom 6-311+G**
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3
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279
|
May 3, 2023
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S-dftd3 for psi4
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2
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344
|
May 3, 2023
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Unrecognized point group bits
|
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23
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352
|
May 2, 2023
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SIGSEGV, segmentation fault occured during transition state search
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5
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444
|
May 1, 2023
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Defining frozen core settings in Psi4 for a composite scheme
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1
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227
|
April 25, 2023
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Psi4 Takes too Long to Save Computation Results to Python Notebook
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4
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227
|
April 24, 2023
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psi4.core.NumIntHelper - how to use?
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9
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393
|
April 23, 2023
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DETCI seg fault when asking for the two-particle density matrix
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0
|
190
|
April 20, 2023
|
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Proper installation of the skipped and failed modules
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1
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250
|
April 17, 2023
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Out of memory using PCM model: Geom. optimization of lithiated ethylene carbonate
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2
|
342
|
April 15, 2023
|
|
Optking Opt_coordinates: Both query
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4
|
255
|
April 14, 2023
|
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Issues with IRC calculations following a frequency calculations
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|
8
|
485
|
April 11, 2023
|
|
Nvc++ compiler from nvidia hpc sdk
|
|
1
|
491
|
April 5, 2023
|
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Error in eom-cc2 calculation - huge scratch
|
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4
|
273
|
April 3, 2023
|
|
FROZEN_DISTANCE command - still working?
|
|
11
|
424
|
March 31, 2023
|
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Indexing at 0 or 1 for GeomeTRIC integration
|
|
2
|
261
|
March 30, 2023
|
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Using existing JK object in psi4numpy
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|
2
|
240
|
March 29, 2023
|
|
WFN not saved from a frequency calculation
|
|
0
|
239
|
March 29, 2023
|
|
Memory/Core effect on reproducing calculations to higher precision
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|
2
|
213
|
March 27, 2023
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