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CCSD(T) Harmonic and Anharmonic Frequencies
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1
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253
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May 8, 2025
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Issue Submitting Job to Q-Chem Server via IQmol
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4
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250
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May 5, 2025
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TMI of strongly coupled excited states
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1
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176
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May 3, 2025
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Using EFP to model Water/Ionic Liquid mixture
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0
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202
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May 1, 2025
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Distributed Gradients for Anharmonic Frequencies, VPT2 input questions
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0
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226
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May 1, 2025
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Freezeing molecular structure in MM calculations
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1
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215
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April 30, 2025
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Ab Initio molecular dynamics with fixed QM potential
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1
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199
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April 29, 2025
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BSSE error input file
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3
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232
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April 29, 2025
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ESP Charges from Ground and Excited States
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5
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288
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April 25, 2025
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Invalid SP error in running PIMC calculation
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4
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419
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April 21, 2025
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Force calculation on more than one state
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3
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240
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April 16, 2025
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Optimization did not converge
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3
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257
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April 16, 2025
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Issue Reproducing Polarizability Curve from Q-Chem Paper
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1
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227
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April 12, 2025
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2D- Excited state Scan
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1
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222
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April 10, 2025
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Different bend frequencies for a D_{infty h} tri-atomic
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5
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216
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April 10, 2025
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Complete Basis Set Extrapolation
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1
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392
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April 3, 2025
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CASSCF optimization file read error; PES scans
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4
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245
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March 31, 2025
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wb97M-v convergence issue
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3
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439
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March 31, 2025
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Problem with tuning omega in LRC-wPBE
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2
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239
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March 31, 2025
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Q-chem error message
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2
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213
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March 29, 2025
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TSVDW forces errors
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1
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203
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March 28, 2025
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Non adiabatic coupling
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1
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209
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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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328
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March 25, 2025
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RASCI from CASSCF orbitals
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1
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228
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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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364
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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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264
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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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363
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March 21, 2025
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Frequency calculation
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4
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224
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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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257
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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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256
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March 19, 2025
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