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RIXS with TDDFT
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0
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259
|
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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260
|
February 12, 2026
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Ground state out of equilibrium calculation
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3
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406
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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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749
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February 9, 2026
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CASSCF with Nonadiabatic Coupling
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1
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257
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February 6, 2026
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Complex Scaling on Q-Chem
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3
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655
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February 6, 2026
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SOC for Diabatic-State-Based Methods
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3
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412
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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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676
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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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407
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January 27, 2026
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Frozen atoms move during optimization
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2
|
503
|
January 27, 2026
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Truncation of non-bonded interactions in QM/MM
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1
|
330
|
January 26, 2026
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Issue with FRAGMO Optimization: Structural Distortion
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1
|
348
|
January 20, 2026
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MRSF Transition dipole moment
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2
|
408
|
January 20, 2026
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Single Na ion calculation using MP2
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2
|
409
|
January 16, 2026
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Using SF-TDDFT single-point energies for TS optimized at DFT level
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1
|
383
|
January 13, 2026
|
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Which value to choose when calculating SOC?
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3
|
431
|
January 13, 2026
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Energy conservation problems during dynamics , bond breaking and forming for collision reaction
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1
|
382
|
January 11, 2026
|
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Trouble using EOM-CCSD, with frozen core
|
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9
|
489
|
January 9, 2026
|
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$reorder_mo not affecting beta orbitals as expected
|
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4
|
436
|
January 9, 2026
|
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Conceptual question regarding the applicability of SF-TDDFT method
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|
1
|
413
|
January 9, 2026
|
|
Error in EDA 2 calculation
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|
2
|
307
|
January 9, 2026
|
|
ALMO_EDA job failure
|
|
1
|
392
|
January 9, 2026
|
|
Qchem randomly aborting
|
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3
|
349
|
January 7, 2026
|
|
Facing issue with spin-contamination
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|
1
|
430
|
December 29, 2025
|
|
Gradient/Force print in cartesian format for each element
|
|
1
|
404
|
December 28, 2025
|
|
License file for 32 cores in a 128 cores computing node
|
|
1
|
426
|
December 24, 2025
|
|
Checking the input file for inconsistencies... Error Debug
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3
|
513
|
December 23, 2025
|
|
Basis set compatibility issue
|
|
3
|
994
|
December 23, 2025
|
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IEF-PCM for SMD olvation model
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1
|
465
|
December 18, 2025
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Possible issue with linear dependencies in the basis when calculating dynamic polarizabilities
|
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5
|
508
|
December 18, 2025
|