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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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172
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December 25, 2023
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Generate and animate vibrations using Psi4 and Blender
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3
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311
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December 22, 2023
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Applying an external electric field
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0
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156
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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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183
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December 14, 2023
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Psi4 compilation from source with libint2 and ecpint
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1
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269
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December 11, 2023
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Constrained geometry optimization - completely fixing cartesian xyz coordinates
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1
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241
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December 9, 2023
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Frequency differences between code versions
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2
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199
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December 8, 2023
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SAPT on windows platform
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0
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189
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December 5, 2023
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Changes to output of optimization and frequency calculationsfor convenience
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3
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360
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November 23, 2023
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Dispersion gradients
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5
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253
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January 22, 2024
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Fchk() of CCSD(T) broken for PSI4-1.8 and 1.8.1
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1
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230
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November 21, 2023
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DF-UMP2 and DF-CCSD(T) unrelaxed density not generated
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3
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340
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November 21, 2023
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Excited state geometry optimization
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2
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228
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November 16, 2023
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Support for Fragment Molecular Orbital (FMO)
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3
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234
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November 14, 2023
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FSAPT calculations for cucurbiy[7]uryl complex with L-DOPA
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3
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224
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November 9, 2023
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Installing from source code for Mac silicon
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5
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268
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November 9, 2023
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EOM-CC3 calculation
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2
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224
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November 7, 2023
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EOM-CC3 calculation of triplet excited state
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2
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282
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November 6, 2023
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Restarting DFT calculation from DF electron density
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2
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182
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November 2, 2023
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Undefined CCEOM variables
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3
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200
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November 1, 2023
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Two-particle density matrix from full CCSD(T) calculation
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17
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365
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October 30, 2023
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Force acting on each atom
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1
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188
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October 17, 2023
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Loading density matrix in SAPT calculation
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3
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232
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October 14, 2023
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Maximum memory required for a job
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2
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322
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October 10, 2023
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Change the point group when sulfur hexafluoride is optimized
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4
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297
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October 9, 2023
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Getting individual orbital energies of atoms
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1
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257
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October 5, 2023
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Some Questions in Exploring Novel Metal-Bioorganic Interactions using SAPT Analysis in Psi4
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0
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248
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September 26, 2023
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Maximum Dynamic Level Reached for Certain Conformers
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2
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380
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September 25, 2023
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Natural Population Analysis in PSI4
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0
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211
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September 24, 2023
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Write molden wavefunction after pcm
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0
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198
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September 23, 2023
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