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Failing convergence of Flexible Molecule - Back transformation failed
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0
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77
|
May 16, 2025
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FREEZE_ALL_DIHEDRALS not valid
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1
|
28
|
May 15, 2025
|
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Extract force constants from python api?
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2
|
68
|
May 12, 2025
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Does Freeze Core also impact full La-group shells?
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2
|
52
|
May 11, 2025
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How do you install `gdma`?
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2
|
62
|
May 7, 2025
|
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Installation + enable gdma
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4
|
650
|
May 7, 2025
|
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Does Psi4 work with python 3.13?
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3
|
79
|
April 29, 2025
|
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Software source not found
|
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3
|
55
|
April 29, 2025
|
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Why is Psi talking about "cc" when I asked for "cc-pVXZ"?
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1
|
70
|
April 23, 2025
|
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NBO analysis in PSI4
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3
|
1950
|
April 23, 2025
|
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Old versions of python
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4
|
70
|
April 16, 2025
|
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Psi4 "killed" during execution if too many basis/cartesian functions
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0
|
41
|
April 15, 2025
|
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Calculating properties from ESP on an isocontour of electronic density
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0
|
26
|
April 14, 2025
|
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CPHF MO gradients from scfgrad/response.cc do not match finite difference values
|
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3
|
48
|
April 10, 2025
|
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C_right_ and C_left_ at jk calculation
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4
|
56
|
June 3, 2025
|
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FSAPT requires a lot more memory than estimate
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0
|
80
|
April 2, 2025
|
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Can a CC Computation Be Restarted?
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3
|
78
|
March 31, 2025
|
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TDDFT Calculation Crashes
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4
|
71
|
March 27, 2025
|
|
Bug report psio
|
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2
|
38
|
March 26, 2025
|
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How Does Psi4 Handle Basis Set Cartesian vs. Spherical GTOs in Quantum Chemistry Calculations
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|
5
|
127
|
March 25, 2025
|
|
Spin-orbital correction
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|
5
|
99
|
March 22, 2025
|
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CCSD calculation with energy('ccsd')
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6
|
76
|
March 20, 2025
|
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Segmentation fault in fisapt when using DFDirJ+CosX
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0
|
35
|
March 19, 2025
|
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Single point job stops over 65 atoms; no error message
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1
|
54
|
March 13, 2025
|
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DLPNO-CCSD(T) method
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3
|
322
|
March 4, 2025
|
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Out of memory using PCM model: Geom. optimization of lithiated ethylene carbonate
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3
|
486
|
March 1, 2025
|
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Def2-universal-jkfit and def2-tzvpp-ri bases?
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0
|
64
|
March 1, 2025
|
|
Statically-linking Psi4
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|
3
|
70
|
February 18, 2025
|
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Investigating a chalcogen interaction with i-sapt
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0
|
58
|
February 15, 2025
|
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Challenges in Locating the Transition State for Meisenheimer Complex Formation in the SNAr Reaction of 4-Chloropyridine with Azide Anion
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0
|
43
|
February 14, 2025
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