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Non adiabatic coupling
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1
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161
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March 26, 2025
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Does Q-Chem Support MRSF-TDDFT?
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2
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241
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March 25, 2025
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RASCI from CASSCF orbitals
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1
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177
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March 21, 2025
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What is the difference between DC coupling with ETF , cis force matrix element and cis derivative coupling without etf
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2
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276
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March 21, 2025
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Non adiabatic coupling for internal conversion rate
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4
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216
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March 21, 2025
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How to interpret non adiabati coupling output
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3
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278
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March 21, 2025
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Frequency calculation
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4
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183
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March 20, 2025
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Dimer Method in Q-Chem 6.2
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4
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204
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March 20, 2025
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Excited state optimisation and frequency
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1
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193
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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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596
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March 19, 2025
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Creation of wfx files
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4
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235
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March 18, 2025
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T1 optimization in solution
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12
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323
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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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224
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March 13, 2025
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Vertical models of PES
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4
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169
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March 12, 2025
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Dispersion correction
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11
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239
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February 27, 2025
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Setting up cluster in IQmol: host not found
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2
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188
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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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266
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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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189
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February 19, 2025
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Oscillator strength formula
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3
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869
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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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215
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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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437
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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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213
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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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196
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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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224
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January 29, 2025
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Bioluminescent Simulations
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1
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192
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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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224
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January 23, 2025
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Excited state opt energy & Isotope UV-Vis spectra
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1
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222
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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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258
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January 15, 2025
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Two particle density matrix from ccsd(t) calculation
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7
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694
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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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252
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January 9, 2025
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