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Strange outcome in RAS-SF calculation
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0
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223
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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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281
|
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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241
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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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237
|
March 11, 2026
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MRSF: differences between Q-Chem and OpenQP
|
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0
|
310
|
March 8, 2026
|
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SOC for unrestricted TDDFT
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3
|
550
|
March 6, 2026
|
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Gradient and Hessian using CCSD and EOM-CCSD
|
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3
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264
|
March 5, 2026
|
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Resolution of identity for CDFT?
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6
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299
|
March 3, 2026
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ROHF energy discrepancy between Q-Chem and CFOUR
|
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4
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338
|
February 28, 2026
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Optimal settings for large DFT calculations
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3
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622
|
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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260
|
February 26, 2026
|
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Geometry Optimization with SS_PCM
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1
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302
|
February 25, 2026
|
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Thresh/s2thresh 14?
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8
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364
|
February 24, 2026
|
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Normal Modes Question
|
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3
|
471
|
February 23, 2026
|
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Symmetry in CCSD(T) frequency calculation
|
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4
|
335
|
February 23, 2026
|
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Symmetry of EOM-EA-CCSD. Significance?
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1
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294
|
February 21, 2026
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Units of vibrational eigenvectors
|
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2
|
361
|
February 20, 2026
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EOM-EA-CCSD on a Excited state
|
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1
|
243
|
February 20, 2026
|
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ROKS emission energy with nonequilibrium solvent
|
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0
|
240
|
February 20, 2026
|
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Dyson orbital using EOMCCSDT-IP
|
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1
|
289
|
February 20, 2026
|
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Frequency calculation speedup
|
|
1
|
422
|
February 19, 2026
|
|
What is the correct input for the GEOM_OPT_MODE
|
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2
|
317
|
February 19, 2026
|
|
Large number of imaginary frequencies with ROKS and delta SCF
|
|
1
|
287
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
|
|
2
|
276
|
February 19, 2026
|
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S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
476
|
February 18, 2026
|
|
Q-Chem license on new MacOS
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0
|
273
|
February 17, 2026
|
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Stuck CCSD frequency calculation
|
|
2
|
311
|
February 16, 2026
|
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Issue with designing functionals
|
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4
|
297
|
February 15, 2026
|
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COSMO input file
|
|
2
|
264
|
February 13, 2026
|
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VQCCD single point calculation issue
|
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0
|
252
|
February 13, 2026
|