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Partition electron density and visualize cube file
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0
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118
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June 4, 2024
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When computing potential integrals
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4
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123
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June 4, 2024
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How to make geometry relaxation robuts?
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0
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97
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May 31, 2024
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Process Killed when running calculation on molecule with 148 atoms using wB97M-D3BJ/def2-TZVPPD
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4
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246
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May 31, 2024
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Module Not Found Error when Trying to Import psi4_losc
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5
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292
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May 29, 2024
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PWPB95-D3BJ2B - segmentation fault
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0
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155
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May 29, 2024
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Incorrect optimized structures
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5
|
227
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May 29, 2024
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Dependency error when installing psi4 in a fresh conda environment
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8
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779
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May 29, 2024
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Which B97 is which?
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2
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519
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May 28, 2024
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Install issues with 1.9.1
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1
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309
|
May 16, 2024
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Units for electric field in Psi4
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0
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180
|
May 9, 2024
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Failed to build psi4 from source using conda on MacOS silicon
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4
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290
|
May 7, 2024
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Continuing after failed geometry optimization
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2
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1312
|
May 3, 2024
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Fast computation of electrostatic potential on grid
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6
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1617
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July 1, 2024
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Build failing - "Property 'VENDOR' is not allowed."
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3
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199
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May 1, 2024
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Optimize With Distance Constraint
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3
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231
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May 1, 2024
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SAPT electrostatics concerns
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1
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252
|
April 29, 2024
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Limit output of orbital energies?
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1
|
141
|
April 24, 2024
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Convergence of Geom opt + frozen dihedral
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1
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226
|
April 19, 2024
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Unit of polarizability and meaning of the value
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4
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447
|
April 19, 2024
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Perturb_dipole ? to change electric filed applied for a moleclue
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2
|
224
|
April 16, 2024
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A,B, and C Dipole Moments
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0
|
182
|
April 12, 2024
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Generating cube files for density
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3
|
264
|
April 8, 2024
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Defining the origin of a cube file
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0
|
261
|
March 27, 2024
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CCEOM can find root energies by irrep in C2v but not in Cs
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3
|
288
|
March 21, 2024
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LDA potential in real space: should be diagonal?
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3
|
203
|
March 21, 2024
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Plotting XC potential in real space
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|
7
|
415
|
March 13, 2024
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How to align the atomic orbitals between pyscf and psi4
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|
8
|
826
|
March 13, 2024
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Optimizing Organometallic Complexes (lmax_exceeded -- angular momentum limit exceeded)
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|
6
|
401
|
March 12, 2024
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Segmentation fault error running the basic H2O scf energy example
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|
1
|
270
|
March 7, 2024
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