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What is the correct input for the GEOM_OPT_MODE
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2
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433
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February 19, 2026
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Large number of imaginary frequencies with ROKS and delta SCF
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1
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411
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February 19, 2026
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Ehrenfest Molecular Dynamics
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2
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385
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February 19, 2026
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S1 Geom optimization based on TDDFT and delta SCF approach
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11
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756
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February 18, 2026
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Stuck CCSD frequency calculation
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2
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448
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February 16, 2026
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Issue with designing functionals
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4
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434
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February 15, 2026
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COSMO input file
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2
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372
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February 13, 2026
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VQCCD single point calculation issue
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0
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345
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February 13, 2026
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RIXS with TDDFT
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0
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332
|
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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348
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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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501
|
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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915
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February 9, 2026
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CASSCF with Nonadiabatic Coupling
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1
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325
|
February 6, 2026
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Complex Scaling on Q-Chem
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3
|
817
|
February 6, 2026
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SOC for Diabatic-State-Based Methods
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3
|
499
|
February 2, 2026
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Visualization/export of SF-TDDFT orbitals
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5
|
890
|
January 27, 2026
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Error while running frequency calculation
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4
|
487
|
January 27, 2026
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Frozen atoms move during optimization
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2
|
594
|
January 27, 2026
|
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Truncation of non-bonded interactions in QM/MM
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1
|
407
|
January 26, 2026
|
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Issue with FRAGMO Optimization: Structural Distortion
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1
|
420
|
January 20, 2026
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MRSF Transition dipole moment
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2
|
495
|
January 20, 2026
|
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Single Na ion calculation using MP2
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2
|
499
|
January 16, 2026
|
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Using SF-TDDFT single-point energies for TS optimized at DFT level
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1
|
469
|
January 13, 2026
|
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Which value to choose when calculating SOC?
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3
|
522
|
January 13, 2026
|
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Energy conservation problems during dynamics , bond breaking and forming for collision reaction
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1
|
457
|
January 11, 2026
|
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Trouble using EOM-CCSD, with frozen core
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|
9
|
562
|
January 9, 2026
|
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$reorder_mo not affecting beta orbitals as expected
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4
|
524
|
January 9, 2026
|
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Conceptual question regarding the applicability of SF-TDDFT method
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|
1
|
501
|
January 9, 2026
|
|
Error in EDA 2 calculation
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2
|
388
|
January 9, 2026
|
|
ALMO_EDA job failure
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|
1
|
468
|
January 9, 2026
|