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NAC calculation
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3
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309
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March 27, 2026
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How to generate FCIDump file
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3
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268
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March 25, 2026
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SCF convergence problem in CDFT-CI calculation
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3
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314
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March 24, 2026
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Strange outcome in RAS-SF calculation
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0
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237
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March 17, 2026
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Speeding up ADC(2) calculations
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2
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295
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March 17, 2026
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Is it possible to print gradients of several excited states?
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3
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257
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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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252
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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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329
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March 8, 2026
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SOC for unrestricted TDDFT
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3
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573
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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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278
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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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315
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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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356
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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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634
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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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276
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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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322
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February 25, 2026
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Thresh/s2thresh 14?
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8
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396
|
February 24, 2026
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Normal Modes Question
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3
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485
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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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357
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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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310
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February 21, 2026
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Units of vibrational eigenvectors
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2
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382
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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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254
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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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254
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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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304
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February 20, 2026
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Frequency calculation speedup
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1
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441
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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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335
|
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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309
|
February 19, 2026
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Ehrenfest Molecular Dynamics
|
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2
|
298
|
February 19, 2026
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S1 Geom optimization based on TDDFT and delta SCF approach
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11
|
504
|
February 18, 2026
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Q-Chem license on new MacOS
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0
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283
|
February 17, 2026
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Stuck CCSD frequency calculation
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2
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338
|
February 16, 2026
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