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Ground state out of equilibrium calculation
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3
|
697
|
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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1200
|
February 9, 2026
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CASSCF with Nonadiabatic Coupling
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1
|
484
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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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1002
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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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692
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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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1268
|
January 27, 2026
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Error while running frequency calculation
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4
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692
|
January 27, 2026
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Frozen atoms move during optimization
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2
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791
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January 27, 2026
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Truncation of non-bonded interactions in QM/MM
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1
|
577
|
January 26, 2026
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Issue with FRAGMO Optimization: Structural Distortion
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1
|
563
|
January 20, 2026
|
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MRSF Transition dipole moment
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2
|
676
|
January 20, 2026
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Single Na ion calculation using MP2
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|
2
|
675
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January 16, 2026
|
|
Using SF-TDDFT single-point energies for TS optimized at DFT level
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|
1
|
639
|
January 13, 2026
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Which value to choose when calculating SOC?
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3
|
703
|
January 13, 2026
|
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Energy conservation problems during dynamics , bond breaking and forming for collision reaction
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1
|
608
|
January 11, 2026
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Trouble using EOM-CCSD, with frozen core
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9
|
738
|
January 9, 2026
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$reorder_mo not affecting beta orbitals as expected
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4
|
676
|
January 9, 2026
|
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Conceptual question regarding the applicability of SF-TDDFT method
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|
1
|
671
|
January 9, 2026
|
|
Error in EDA 2 calculation
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2
|
557
|
January 9, 2026
|
|
Qchem randomly aborting
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3
|
623
|
January 7, 2026
|
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Facing issue with spin-contamination
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|
1
|
671
|
December 29, 2025
|
|
Gradient/Force print in cartesian format for each element
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1
|
627
|
December 28, 2025
|
|
License file for 32 cores in a 128 cores computing node
|
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1
|
643
|
December 24, 2025
|
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Checking the input file for inconsistencies... Error Debug
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3
|
829
|
December 23, 2025
|
|
Basis set compatibility issue
|
|
3
|
1482
|
December 23, 2025
|
|
IEF-PCM for SMD olvation model
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1
|
821
|
December 18, 2025
|
|
Possible issue with linear dependencies in the basis when calculating dynamic polarizabilities
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5
|
780
|
December 18, 2025
|
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downloading and installing qcIntel version 6402
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|
1
|
646
|
December 17, 2025
|
|
Discrepancies between RIMP2 polarizabilities with FDIF = 0 and FDIF = 1
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1
|
656
|
December 12, 2025
|
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Excitation energy transfer between two carotinoids
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3
|
776
|
December 12, 2025
|