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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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348
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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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194
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April 16, 2024
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A,B, and C Dipole Moments
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0
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152
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April 12, 2024
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Generating cube files for density
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3
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211
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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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229
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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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170
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March 21, 2024
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Plotting XC potential in real space
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7
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326
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March 13, 2024
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How to align the atomic orbitals between pyscf and psi4
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8
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607
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March 13, 2024
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Optimizing Organometallic Complexes (lmax_exceeded -- angular momentum limit exceeded)
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6
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342
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March 12, 2024
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Segmentation fault error running the basic H2O scf energy example
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1
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243
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March 7, 2024
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Different "SCF" and "Reference" energies for a CCSD calculation?
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5
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540
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May 4, 2024
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Threading and Parallelism
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2
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343
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February 27, 2024
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Transition dipoles between Electronic and ground vibrational states
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2
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619
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February 26, 2024
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About the validity of SAPT0 with a "discontinuous" monomer
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0
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228
|
February 22, 2024
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Installing Psi4 for Matlab use
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0
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171
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February 10, 2024
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Compilation with AOCC
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5
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317
|
April 4, 2024
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Excitation and de-excitation matrix
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4
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201
|
February 1, 2024
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Excited sapt calculation
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0
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232
|
January 30, 2024
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SAPT for Macroheterocycle - Phenyl interactions connected via -Al-O- linker
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0
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207
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January 29, 2024
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Feature request: Generate frontier_orbital range in cubeprop
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0
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205
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January 18, 2024
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KE from CCSD density matrix not matching value in output file
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3
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321
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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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244
|
December 25, 2023
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Generate and animate vibrations using Psi4 and Blender
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3
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500
|
December 22, 2023
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Applying an external electric field
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0
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232
|
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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272
|
December 14, 2023
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Psi4 compilation from source with libint2 and ecpint
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1
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412
|
December 11, 2023
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Constrained geometry optimization - completely fixing cartesian xyz coordinates
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1
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311
|
December 9, 2023
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