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S1 Geom optimization based on TDDFT and delta SCF approach
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11
|
605
|
February 18, 2026
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Stuck CCSD frequency calculation
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2
|
390
|
February 16, 2026
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Issue with designing functionals
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4
|
367
|
February 15, 2026
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COSMO input file
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2
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329
|
February 13, 2026
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VQCCD single point calculation issue
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0
|
306
|
February 13, 2026
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RIXS with TDDFT
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0
|
285
|
February 12, 2026
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Wrong multiplicity for large multiplicity element when using projection based embedding
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3
|
299
|
February 12, 2026
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Ground state out of equilibrium calculation
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3
|
445
|
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
|
821
|
February 9, 2026
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CASSCF with Nonadiabatic Coupling
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1
|
286
|
February 6, 2026
|
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Complex Scaling on Q-Chem
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3
|
725
|
February 6, 2026
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SOC for Diabatic-State-Based Methods
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3
|
446
|
February 2, 2026
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Visualization/export of SF-TDDFT orbitals
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5
|
762
|
January 27, 2026
|
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Error while running frequency calculation
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4
|
438
|
January 27, 2026
|
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Frozen atoms move during optimization
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2
|
546
|
January 27, 2026
|
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Truncation of non-bonded interactions in QM/MM
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1
|
359
|
January 26, 2026
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Issue with FRAGMO Optimization: Structural Distortion
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1
|
378
|
January 20, 2026
|
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MRSF Transition dipole moment
|
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2
|
447
|
January 20, 2026
|
|
Single Na ion calculation using MP2
|
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2
|
451
|
January 16, 2026
|
|
Using SF-TDDFT single-point energies for TS optimized at DFT level
|
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1
|
415
|
January 13, 2026
|
|
Which value to choose when calculating SOC?
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3
|
465
|
January 13, 2026
|
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Energy conservation problems during dynamics , bond breaking and forming for collision reaction
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1
|
416
|
January 11, 2026
|
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Trouble using EOM-CCSD, with frozen core
|
|
9
|
523
|
January 9, 2026
|
|
$reorder_mo not affecting beta orbitals as expected
|
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4
|
476
|
January 9, 2026
|
|
Conceptual question regarding the applicability of SF-TDDFT method
|
|
1
|
447
|
January 9, 2026
|
|
Error in EDA 2 calculation
|
|
2
|
336
|
January 9, 2026
|
|
ALMO_EDA job failure
|
|
1
|
418
|
January 9, 2026
|
|
Qchem randomly aborting
|
|
3
|
389
|
January 7, 2026
|
|
Facing issue with spin-contamination
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|
1
|
459
|
December 29, 2025
|
|
Gradient/Force print in cartesian format for each element
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|
1
|
431
|
December 28, 2025
|