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S1 Geom optimization based on TDDFT and delta SCF approach
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11
|
665
|
February 18, 2026
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Stuck CCSD frequency calculation
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2
|
399
|
February 16, 2026
|
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Issue with designing functionals
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4
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385
|
February 15, 2026
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COSMO input file
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2
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335
|
February 13, 2026
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VQCCD single point calculation issue
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0
|
313
|
February 13, 2026
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RIXS with TDDFT
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0
|
289
|
February 12, 2026
|
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Wrong multiplicity for large multiplicity element when using projection based embedding
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3
|
311
|
February 12, 2026
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Ground state out of equilibrium calculation
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3
|
455
|
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
|
835
|
February 9, 2026
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CASSCF with Nonadiabatic Coupling
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1
|
293
|
February 6, 2026
|
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Complex Scaling on Q-Chem
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3
|
752
|
February 6, 2026
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SOC for Diabatic-State-Based Methods
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3
|
458
|
February 2, 2026
|
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Visualization/export of SF-TDDFT orbitals
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5
|
779
|
January 27, 2026
|
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Error while running frequency calculation
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4
|
445
|
January 27, 2026
|
|
Frozen atoms move during optimization
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2
|
554
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
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1
|
364
|
January 26, 2026
|
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Issue with FRAGMO Optimization: Structural Distortion
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1
|
385
|
January 20, 2026
|
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MRSF Transition dipole moment
|
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2
|
455
|
January 20, 2026
|
|
Single Na ion calculation using MP2
|
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2
|
461
|
January 16, 2026
|
|
Using SF-TDDFT single-point energies for TS optimized at DFT level
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1
|
424
|
January 13, 2026
|
|
Which value to choose when calculating SOC?
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|
3
|
476
|
January 13, 2026
|
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Energy conservation problems during dynamics , bond breaking and forming for collision reaction
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1
|
425
|
January 11, 2026
|
|
Trouble using EOM-CCSD, with frozen core
|
|
9
|
530
|
January 9, 2026
|
|
$reorder_mo not affecting beta orbitals as expected
|
|
4
|
484
|
January 9, 2026
|
|
Conceptual question regarding the applicability of SF-TDDFT method
|
|
1
|
457
|
January 9, 2026
|
|
Error in EDA 2 calculation
|
|
2
|
347
|
January 9, 2026
|
|
ALMO_EDA job failure
|
|
1
|
428
|
January 9, 2026
|
|
Qchem randomly aborting
|
|
3
|
400
|
January 7, 2026
|
|
Facing issue with spin-contamination
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|
1
|
464
|
December 29, 2025
|
|
Gradient/Force print in cartesian format for each element
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|
1
|
440
|
December 28, 2025
|