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Dyson orbital using EOMCCSDT-IP
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|
1
|
400
|
February 20, 2026
|
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Frequency calculation speedup
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1
|
538
|
February 19, 2026
|
|
What is the correct input for the GEOM_OPT_MODE
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2
|
436
|
February 19, 2026
|
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Large number of imaginary frequencies with ROKS and delta SCF
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1
|
418
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
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2
|
389
|
February 19, 2026
|
|
S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
761
|
February 18, 2026
|
|
Stuck CCSD frequency calculation
|
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2
|
454
|
February 16, 2026
|
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Issue with designing functionals
|
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4
|
436
|
February 15, 2026
|
|
COSMO input file
|
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2
|
376
|
February 13, 2026
|
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VQCCD single point calculation issue
|
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0
|
350
|
February 13, 2026
|
|
RIXS with TDDFT
|
|
0
|
334
|
February 12, 2026
|
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Wrong multiplicity for large multiplicity element when using projection based embedding
|
|
3
|
354
|
February 12, 2026
|
|
Ground state out of equilibrium calculation
|
|
3
|
504
|
February 11, 2026
|
|
Is it possible to use the NTO-rotated orbitals (for a specific TDDFT state) as the MO set in a subsequent Q-Chem job?
|
|
8
|
919
|
February 9, 2026
|
|
CASSCF with Nonadiabatic Coupling
|
|
1
|
330
|
February 6, 2026
|
|
Complex Scaling on Q-Chem
|
|
3
|
818
|
February 6, 2026
|
|
SOC for Diabatic-State-Based Methods
|
|
3
|
502
|
February 2, 2026
|
|
Visualization/export of SF-TDDFT orbitals
|
|
5
|
899
|
January 27, 2026
|
|
Error while running frequency calculation
|
|
4
|
492
|
January 27, 2026
|
|
Frozen atoms move during optimization
|
|
2
|
597
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
|
|
1
|
411
|
January 26, 2026
|
|
Issue with FRAGMO Optimization: Structural Distortion
|
|
1
|
423
|
January 20, 2026
|
|
MRSF Transition dipole moment
|
|
2
|
497
|
January 20, 2026
|
|
Single Na ion calculation using MP2
|
|
2
|
504
|
January 16, 2026
|
|
Using SF-TDDFT single-point energies for TS optimized at DFT level
|
|
1
|
473
|
January 13, 2026
|
|
Which value to choose when calculating SOC?
|
|
3
|
524
|
January 13, 2026
|
|
Energy conservation problems during dynamics , bond breaking and forming for collision reaction
|
|
1
|
462
|
January 11, 2026
|
|
Trouble using EOM-CCSD, with frozen core
|
|
9
|
565
|
January 9, 2026
|
|
$reorder_mo not affecting beta orbitals as expected
|
|
4
|
527
|
January 9, 2026
|
|
Conceptual question regarding the applicability of SF-TDDFT method
|
|
1
|
503
|
January 9, 2026
|