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RIXS with TDDFT
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0
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246
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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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245
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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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386
|
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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704
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February 9, 2026
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CASSCF with Nonadiabatic Coupling
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1
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248
|
February 6, 2026
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Complex Scaling on Q-Chem
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3
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608
|
February 6, 2026
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SOC for Diabatic-State-Based Methods
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3
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396
|
February 2, 2026
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Visualization/export of SF-TDDFT orbitals
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5
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632
|
January 27, 2026
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Error while running frequency calculation
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4
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396
|
January 27, 2026
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Frozen atoms move during optimization
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2
|
488
|
January 27, 2026
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Truncation of non-bonded interactions in QM/MM
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1
|
320
|
January 26, 2026
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|
Webinar 85: XCIS-CVS: Core-level Spectroscopy in Q-Chem
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0
|
378
|
January 23, 2026
|
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How to read saved scratch file for hessian
|
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1
|
361
|
January 22, 2026
|
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Issue with FRAGMO Optimization: Structural Distortion
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1
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338
|
January 20, 2026
|
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MRSF Transition dipole moment
|
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2
|
387
|
January 20, 2026
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Single Na ion calculation using MP2
|
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2
|
392
|
January 16, 2026
|
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Using SF-TDDFT single-point energies for TS optimized at DFT level
|
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1
|
365
|
January 13, 2026
|
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Which value to choose when calculating SOC?
|
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3
|
413
|
January 13, 2026
|
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Energy conservation problems during dynamics , bond breaking and forming for collision reaction
|
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1
|
370
|
January 11, 2026
|
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Trouble using EOM-CCSD, with frozen core
|
|
9
|
475
|
January 9, 2026
|
|
$reorder_mo not affecting beta orbitals as expected
|
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4
|
416
|
January 9, 2026
|
|
Conceptual question regarding the applicability of SF-TDDFT method
|
|
1
|
403
|
January 9, 2026
|
|
Error in EDA 2 calculation
|
|
2
|
293
|
January 9, 2026
|
|
ALMO_EDA job failure
|
|
1
|
382
|
January 9, 2026
|
|
Qchem randomly aborting
|
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3
|
332
|
January 7, 2026
|
|
How to work with intermolecular distance?
|
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1
|
388
|
January 5, 2026
|
|
How to define intermolecular distance and charge between two molecule?
|
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3
|
449
|
January 3, 2026
|
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Facing issue with spin-contamination
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1
|
413
|
December 29, 2025
|
|
Gradient/Force print in cartesian format for each element
|
|
1
|
392
|
December 28, 2025
|
|
License file for 32 cores in a 128 cores computing node
|
|
1
|
412
|
December 24, 2025
|