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Symmetry in CCSD(T) frequency calculation
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4
|
542
|
February 23, 2026
|
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Symmetry of EOM-EA-CCSD. Significance?
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1
|
420
|
February 21, 2026
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Units of vibrational eigenvectors
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2
|
516
|
February 20, 2026
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EOM-EA-CCSD on a Excited state
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1
|
368
|
February 20, 2026
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ROKS emission energy with nonequilibrium solvent
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0
|
379
|
February 20, 2026
|
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Dyson orbital using EOMCCSDT-IP
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1
|
432
|
February 20, 2026
|
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Frequency calculation speedup
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1
|
562
|
February 19, 2026
|
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What is the correct input for the GEOM_OPT_MODE
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2
|
466
|
February 19, 2026
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Large number of imaginary frequencies with ROKS and delta SCF
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1
|
461
|
February 19, 2026
|
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Ehrenfest Molecular Dynamics
|
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2
|
419
|
February 19, 2026
|
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S1 Geom optimization based on TDDFT and delta SCF approach
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11
|
822
|
February 18, 2026
|
|
Q-Chem license on new MacOS
|
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0
|
452
|
February 17, 2026
|
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Stuck CCSD frequency calculation
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2
|
487
|
February 16, 2026
|
|
Issue with designing functionals
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4
|
468
|
February 15, 2026
|
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COSMO input file
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2
|
394
|
February 13, 2026
|
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VQCCD single point calculation issue
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0
|
372
|
February 13, 2026
|
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RIXS with TDDFT
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|
0
|
358
|
February 12, 2026
|
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Wrong multiplicity for large multiplicity element when using projection based embedding
|
|
3
|
378
|
February 12, 2026
|
|
Ground state out of equilibrium calculation
|
|
3
|
530
|
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?
|
|
8
|
967
|
February 9, 2026
|
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CASSCF with Nonadiabatic Coupling
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1
|
363
|
February 6, 2026
|
|
Complex Scaling on Q-Chem
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3
|
848
|
February 6, 2026
|
|
SOC for Diabatic-State-Based Methods
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3
|
531
|
February 2, 2026
|
|
Visualization/export of SF-TDDFT orbitals
|
|
5
|
944
|
January 27, 2026
|
|
Error while running frequency calculation
|
|
4
|
522
|
January 27, 2026
|
|
Frozen atoms move during optimization
|
|
2
|
635
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
|
|
1
|
433
|
January 26, 2026
|
|
Webinar 85: XCIS-CVS: Core-level Spectroscopy in Q-Chem
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|
0
|
509
|
January 23, 2026
|
|
How to read saved scratch file for hessian
|
|
1
|
501
|
January 22, 2026
|
|
Issue with FRAGMO Optimization: Structural Distortion
|
|
1
|
446
|
January 20, 2026
|