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Dyson orbital using EOMCCSDT-IP
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1
|
418
|
February 20, 2026
|
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Frequency calculation speedup
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1
|
553
|
February 19, 2026
|
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What is the correct input for the GEOM_OPT_MODE
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2
|
452
|
February 19, 2026
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Large number of imaginary frequencies with ROKS and delta SCF
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1
|
439
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
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2
|
405
|
February 19, 2026
|
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S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
801
|
February 18, 2026
|
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Stuck CCSD frequency calculation
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2
|
476
|
February 16, 2026
|
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Issue with designing functionals
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4
|
454
|
February 15, 2026
|
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COSMO input file
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2
|
386
|
February 13, 2026
|
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VQCCD single point calculation issue
|
|
0
|
363
|
February 13, 2026
|
|
RIXS with TDDFT
|
|
0
|
344
|
February 12, 2026
|
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Wrong multiplicity for large multiplicity element when using projection based embedding
|
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3
|
367
|
February 12, 2026
|
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Ground state out of equilibrium calculation
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|
3
|
520
|
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
|
948
|
February 9, 2026
|
|
CASSCF with Nonadiabatic Coupling
|
|
1
|
347
|
February 6, 2026
|
|
Complex Scaling on Q-Chem
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3
|
835
|
February 6, 2026
|
|
SOC for Diabatic-State-Based Methods
|
|
3
|
517
|
February 2, 2026
|
|
Visualization/export of SF-TDDFT orbitals
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|
5
|
925
|
January 27, 2026
|
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Error while running frequency calculation
|
|
4
|
512
|
January 27, 2026
|
|
Frozen atoms move during optimization
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|
2
|
617
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
|
|
1
|
422
|
January 26, 2026
|
|
Issue with FRAGMO Optimization: Structural Distortion
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|
1
|
435
|
January 20, 2026
|
|
MRSF Transition dipole moment
|
|
2
|
516
|
January 20, 2026
|
|
Single Na ion calculation using MP2
|
|
2
|
521
|
January 16, 2026
|
|
Using SF-TDDFT single-point energies for TS optimized at DFT level
|
|
1
|
487
|
January 13, 2026
|
|
Which value to choose when calculating SOC?
|
|
3
|
536
|
January 13, 2026
|
|
Energy conservation problems during dynamics , bond breaking and forming for collision reaction
|
|
1
|
475
|
January 11, 2026
|
|
Trouble using EOM-CCSD, with frozen core
|
|
9
|
580
|
January 9, 2026
|
|
$reorder_mo not affecting beta orbitals as expected
|
|
4
|
541
|
January 9, 2026
|
|
Conceptual question regarding the applicability of SF-TDDFT method
|
|
1
|
515
|
January 9, 2026
|