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Is it possible to print gradients of several excited states?
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3
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226
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March 14, 2026
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Memory and RICIS(D) calculations
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4
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213
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March 11, 2026
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MRSF: differences between Q-Chem and OpenQP
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0
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278
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March 8, 2026
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SOC for unrestricted TDDFT
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3
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528
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March 6, 2026
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Gradient and Hessian using CCSD and EOM-CCSD
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3
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243
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March 5, 2026
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Resolution of identity for CDFT?
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6
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278
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March 3, 2026
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ROHF energy discrepancy between Q-Chem and CFOUR
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4
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317
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February 28, 2026
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Optimal settings for large DFT calculations
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3
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612
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February 28, 2026
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Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
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3
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238
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February 26, 2026
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Geometry Optimization with SS_PCM
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1
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278
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February 25, 2026
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Thresh/s2thresh 14?
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8
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333
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February 24, 2026
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Normal Modes Question
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3
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456
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February 23, 2026
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Symmetry in CCSD(T) frequency calculation
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4
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310
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February 23, 2026
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Symmetry of EOM-EA-CCSD. Significance?
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1
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276
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February 21, 2026
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Units of vibrational eigenvectors
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2
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329
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February 20, 2026
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EOM-EA-CCSD on a Excited state
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1
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225
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February 20, 2026
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ROKS emission energy with nonequilibrium solvent
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0
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220
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February 20, 2026
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Dyson orbital using EOMCCSDT-IP
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1
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272
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February 20, 2026
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Frequency calculation speedup
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1
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407
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February 19, 2026
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What is the correct input for the GEOM_OPT_MODE
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2
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294
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February 19, 2026
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Large number of imaginary frequencies with ROKS and delta SCF
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1
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263
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February 19, 2026
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Ehrenfest Molecular Dynamics
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2
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257
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February 19, 2026
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S1 Geom optimization based on TDDFT and delta SCF approach
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11
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456
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February 18, 2026
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Q-Chem license on new MacOS
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0
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260
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February 17, 2026
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Stuck CCSD frequency calculation
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2
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288
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February 16, 2026
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Issue with designing functionals
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4
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277
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February 15, 2026
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COSMO input file
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2
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250
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February 13, 2026
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VQCCD single point calculation issue
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0
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234
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February 13, 2026
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RIXS with TDDFT
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0
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225
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February 12, 2026
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Wrong multiplicity for large multiplicity element when using projection based embedding
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3
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227
|
February 12, 2026
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