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Excited state optimisation and frequency
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1
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233
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March 19, 2025
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NMR jobs with triplet ground states
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7
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638
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March 19, 2025
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Creation of wfx files
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4
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332
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March 18, 2025
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T1 optimization in solution
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12
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386
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March 18, 2025
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Clarification on SF-DFT MECP Optimization and ⟨S²⟩ Values
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2
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267
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March 13, 2025
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Vertical models of PES
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4
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208
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March 12, 2025
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Restart calculation using .fchk file
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2
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323
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March 3, 2025
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Dispersion correction
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11
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308
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February 27, 2025
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Setting up emission calculation with ptSS-PCM
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2
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299
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February 21, 2025
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Setting up cluster in IQmol: host not found
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2
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224
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February 20, 2025
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Best method for large systems
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9
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311
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February 20, 2025
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NTOs between triplet excited states
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2
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219
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February 19, 2025
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Webinar 78 by Alistair Sterling: Probing Chemical Bonds With Broken Bond Orbitals
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0
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252
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February 13, 2025
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Oscillator strength formula
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3
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1170
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February 13, 2025
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SCF energy gradient gives NAN values for organometallic compound
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5
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263
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February 11, 2025
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How to set up frequency calculation with harmonic constrained potential
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4
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526
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February 7, 2025
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Q-Chem Fatal Error (RefCount.h)
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2
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274
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February 6, 2025
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Q-Chem fatal Error FILE_MO_COEFS
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2
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238
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February 5, 2025
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ONIOM for variable QM types
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1
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263
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January 29, 2025
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Bioluminescent Simulations
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1
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224
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January 24, 2025
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IRC error in qchem 6.2
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0
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263
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January 23, 2025
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How to use the qarchive file with IQmol
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0
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292
|
January 18, 2025
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Excited state opt energy & Isotope UV-Vis spectra
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1
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255
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January 16, 2025
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Error in constrained geometry optimization
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1
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306
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January 15, 2025
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Two particle density matrix from ccsd(t) calculation
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7
|
781
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January 13, 2025
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G_tensor questions - units, magnitude, $gauge_origin
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3
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295
|
January 9, 2025
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Fdiff method doubt
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3
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229
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January 9, 2025
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Regarding Antiferromagnetically coupled states in DODFT
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2
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252
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January 6, 2025
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How to run again the stopped calculation
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10
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1081
|
January 2, 2025
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Regarding FODFT
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4
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292
|
January 2, 2025
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