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RIXS with TDDFT
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0
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252
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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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253
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February 12, 2026
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Ground state out of equilibrium calculation
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3
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391
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February 11, 2026
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Is it possible to use the NTO-rotated orbitals (for a specific TDDFT state) as the MO set in a subsequent Q-Chem job?
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8
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722
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February 9, 2026
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CASSCF with Nonadiabatic Coupling
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1
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254
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February 6, 2026
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Complex Scaling on Q-Chem
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3
|
635
|
February 6, 2026
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SOC for Diabatic-State-Based Methods
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3
|
403
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February 2, 2026
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Visualization/export of SF-TDDFT orbitals
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5
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652
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January 27, 2026
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Error while running frequency calculation
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4
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398
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January 27, 2026
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Frozen atoms move during optimization
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2
|
494
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January 27, 2026
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Truncation of non-bonded interactions in QM/MM
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1
|
324
|
January 26, 2026
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Issue with FRAGMO Optimization: Structural Distortion
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1
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341
|
January 20, 2026
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MRSF Transition dipole moment
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2
|
393
|
January 20, 2026
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Single Na ion calculation using MP2
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2
|
399
|
January 16, 2026
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Using SF-TDDFT single-point energies for TS optimized at DFT level
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1
|
373
|
January 13, 2026
|
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Which value to choose when calculating SOC?
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3
|
421
|
January 13, 2026
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Energy conservation problems during dynamics , bond breaking and forming for collision reaction
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1
|
376
|
January 11, 2026
|
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Trouble using EOM-CCSD, with frozen core
|
|
9
|
478
|
January 9, 2026
|
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$reorder_mo not affecting beta orbitals as expected
|
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4
|
427
|
January 9, 2026
|
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Conceptual question regarding the applicability of SF-TDDFT method
|
|
1
|
408
|
January 9, 2026
|
|
Error in EDA 2 calculation
|
|
2
|
298
|
January 9, 2026
|
|
ALMO_EDA job failure
|
|
1
|
387
|
January 9, 2026
|
|
Qchem randomly aborting
|
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3
|
339
|
January 7, 2026
|
|
Facing issue with spin-contamination
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|
1
|
421
|
December 29, 2025
|
|
Gradient/Force print in cartesian format for each element
|
|
1
|
395
|
December 28, 2025
|
|
License file for 32 cores in a 128 cores computing node
|
|
1
|
419
|
December 24, 2025
|
|
Checking the input file for inconsistencies... Error Debug
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3
|
501
|
December 23, 2025
|
|
Basis set compatibility issue
|
|
3
|
965
|
December 23, 2025
|
|
IEF-PCM for SMD olvation model
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|
1
|
461
|
December 18, 2025
|
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Possible issue with linear dependencies in the basis when calculating dynamic polarizabilities
|
|
5
|
499
|
December 18, 2025
|