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Use old Psi4 Version
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2
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214
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June 10, 2024
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Partition electron density and visualize cube file
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0
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100
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June 4, 2024
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When computing potential integrals
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4
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85
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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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83
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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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202
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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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223
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May 29, 2024
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PWPB95-D3BJ2B - segmentation fault
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0
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141
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May 29, 2024
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Units for electric field in Psi4
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0
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166
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May 9, 2024
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Continuing after failed geometry optimization
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2
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1265
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May 3, 2024
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Fast computation of electrostatic potential on grid
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6
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1369
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July 1, 2024
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Limit output of orbital energies?
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1
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130
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April 24, 2024
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Convergence of Geom opt + frozen dihedral
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1
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189
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April 19, 2024
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Unit of polarizability and meaning of the value
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4
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362
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April 19, 2024
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Perturb_dipole ? to change electric filed applied for a moleclue
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2
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195
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April 16, 2024
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Generating cube files for density
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3
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216
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April 8, 2024
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Defining the origin of a cube file
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0
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232
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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
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248
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March 21, 2024
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LDA potential in real space: should be diagonal?
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3
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173
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March 21, 2024
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Plotting XC potential in real space
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7
|
327
|
March 13, 2024
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How to align the atomic orbitals between pyscf and psi4
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8
|
637
|
March 13, 2024
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Different "SCF" and "Reference" energies for a CCSD calculation?
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5
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551
|
May 4, 2024
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Transition dipoles between Electronic and ground vibrational states
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2
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620
|
February 26, 2024
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Installing Psi4 for Matlab use
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0
|
172
|
February 10, 2024
|
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Excitation and de-excitation matrix
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4
|
203
|
February 1, 2024
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KE from CCSD density matrix not matching value in output file
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3
|
321
|
January 2, 2024
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How to estimate activation energy and pre exponential factor for a surface reaction
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0
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249
|
December 25, 2023
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Applying an external electric field
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0
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233
|
December 19, 2023
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How to get or calculate the dual descriptor at atom level?
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0
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273
|
December 14, 2023
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Frequency differences between code versions
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2
|
283
|
December 8, 2023
|
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Dispersion gradients
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|
5
|
357
|
January 22, 2024
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