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Symmetry in CCSD(T) frequency calculation
|
|
4
|
564
|
February 23, 2026
|
|
Symmetry of EOM-EA-CCSD. Significance?
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1
|
440
|
February 21, 2026
|
|
Units of vibrational eigenvectors
|
|
2
|
532
|
February 20, 2026
|
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EOM-EA-CCSD on a Excited state
|
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1
|
390
|
February 20, 2026
|
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ROKS emission energy with nonequilibrium solvent
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0
|
394
|
February 20, 2026
|
|
Dyson orbital using EOMCCSDT-IP
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1
|
448
|
February 20, 2026
|
|
Frequency calculation speedup
|
|
1
|
583
|
February 19, 2026
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What is the correct input for the GEOM_OPT_MODE
|
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2
|
485
|
February 19, 2026
|
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Large number of imaginary frequencies with ROKS and delta SCF
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|
1
|
492
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
|
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2
|
438
|
February 19, 2026
|
|
S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
850
|
February 18, 2026
|
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Stuck CCSD frequency calculation
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2
|
507
|
February 16, 2026
|
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Issue with designing functionals
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4
|
491
|
February 15, 2026
|
|
COSMO input file
|
|
2
|
417
|
February 13, 2026
|
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VQCCD single point calculation issue
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0
|
389
|
February 13, 2026
|
|
RIXS with TDDFT
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|
0
|
376
|
February 12, 2026
|
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Wrong multiplicity for large multiplicity element when using projection based embedding
|
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3
|
397
|
February 12, 2026
|
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Ground state out of equilibrium calculation
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|
3
|
551
|
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
|
1003
|
February 9, 2026
|
|
CASSCF with Nonadiabatic Coupling
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|
1
|
380
|
February 6, 2026
|
|
Complex Scaling on Q-Chem
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|
3
|
862
|
February 6, 2026
|
|
SOC for Diabatic-State-Based Methods
|
|
3
|
554
|
February 2, 2026
|
|
Visualization/export of SF-TDDFT orbitals
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|
5
|
987
|
January 27, 2026
|
|
Error while running frequency calculation
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4
|
542
|
January 27, 2026
|
|
Frozen atoms move during optimization
|
|
2
|
652
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
|
|
1
|
445
|
January 26, 2026
|
|
Issue with FRAGMO Optimization: Structural Distortion
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|
1
|
462
|
January 20, 2026
|
|
MRSF Transition dipole moment
|
|
2
|
551
|
January 20, 2026
|
|
Single Na ion calculation using MP2
|
|
2
|
557
|
January 16, 2026
|
|
Using SF-TDDFT single-point energies for TS optimized at DFT level
|
|
1
|
521
|
January 13, 2026
|