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Memory and RICIS(D) calculations
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4
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204
|
March 11, 2026
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MRSF: differences between Q-Chem and OpenQP
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0
|
262
|
March 8, 2026
|
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SOC for unrestricted TDDFT
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3
|
514
|
March 6, 2026
|
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Gradient and Hessian using CCSD and EOM-CCSD
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3
|
233
|
March 5, 2026
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Resolution of identity for CDFT?
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6
|
269
|
March 3, 2026
|
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ROHF energy discrepancy between Q-Chem and CFOUR
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4
|
310
|
February 28, 2026
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Optimal settings for large DFT calculations
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3
|
605
|
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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232
|
February 26, 2026
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Geometry Optimization with SS_PCM
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1
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260
|
February 25, 2026
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Thresh/s2thresh 14?
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8
|
319
|
February 24, 2026
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Normal Modes Question
|
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3
|
442
|
February 23, 2026
|
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Symmetry in CCSD(T) frequency calculation
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4
|
300
|
February 23, 2026
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Symmetry of EOM-EA-CCSD. Significance?
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1
|
265
|
February 21, 2026
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Units of vibrational eigenvectors
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2
|
318
|
February 20, 2026
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EOM-EA-CCSD on a Excited state
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1
|
220
|
February 20, 2026
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ROKS emission energy with nonequilibrium solvent
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0
|
212
|
February 20, 2026
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Dyson orbital using EOMCCSDT-IP
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1
|
257
|
February 20, 2026
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Frequency calculation speedup
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1
|
399
|
February 19, 2026
|
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What is the correct input for the GEOM_OPT_MODE
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2
|
282
|
February 19, 2026
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Large number of imaginary frequencies with ROKS and delta SCF
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1
|
255
|
February 19, 2026
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Ehrenfest Molecular Dynamics
|
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2
|
247
|
February 19, 2026
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S1 Geom optimization based on TDDFT and delta SCF approach
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|
11
|
445
|
February 18, 2026
|
|
Q-Chem license on new MacOS
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0
|
250
|
February 17, 2026
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Stuck CCSD frequency calculation
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2
|
278
|
February 16, 2026
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Issue with designing functionals
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4
|
269
|
February 15, 2026
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COSMO input file
|
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2
|
242
|
February 13, 2026
|
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VQCCD single point calculation issue
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0
|
225
|
February 13, 2026
|
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RIXS with TDDFT
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|
0
|
216
|
February 12, 2026
|
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Wrong multiplicity for large multiplicity element when using projection based embedding
|
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3
|
220
|
February 12, 2026
|
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Ground state out of equilibrium calculation
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3
|
352
|
February 11, 2026
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