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Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
|
|
3
|
460
|
February 26, 2026
|
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Geometry Optimization with SS_PCM
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1
|
514
|
February 25, 2026
|
|
Thresh/s2thresh 14?
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8
|
659
|
February 24, 2026
|
|
Normal Modes Question
|
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3
|
687
|
February 23, 2026
|
|
Symmetry in CCSD(T) frequency calculation
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4
|
601
|
February 23, 2026
|
|
Symmetry of EOM-EA-CCSD. Significance?
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|
1
|
488
|
February 21, 2026
|
|
Units of vibrational eigenvectors
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|
2
|
570
|
February 20, 2026
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EOM-EA-CCSD on a Excited state
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1
|
432
|
February 20, 2026
|
|
ROKS emission energy with nonequilibrium solvent
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0
|
432
|
February 20, 2026
|
|
Dyson orbital using EOMCCSDT-IP
|
|
1
|
493
|
February 20, 2026
|
|
Frequency calculation speedup
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|
1
|
627
|
February 19, 2026
|
|
What is the correct input for the GEOM_OPT_MODE
|
|
2
|
520
|
February 19, 2026
|
|
Large number of imaginary frequencies with ROKS and delta SCF
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1
|
536
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
|
|
2
|
475
|
February 19, 2026
|
|
S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
942
|
February 18, 2026
|
|
Stuck CCSD frequency calculation
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|
2
|
554
|
February 16, 2026
|
|
Issue with designing functionals
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4
|
537
|
February 15, 2026
|
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COSMO input file
|
|
2
|
460
|
February 13, 2026
|
|
VQCCD single point calculation issue
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|
0
|
430
|
February 13, 2026
|
|
RIXS with TDDFT
|
|
0
|
409
|
February 12, 2026
|
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Wrong multiplicity for large multiplicity element when using projection based embedding
|
|
3
|
434
|
February 12, 2026
|
|
Ground state out of equilibrium calculation
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|
3
|
595
|
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?
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|
8
|
1063
|
February 9, 2026
|
|
CASSCF with Nonadiabatic Coupling
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|
1
|
409
|
February 6, 2026
|
|
Complex Scaling on Q-Chem
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|
3
|
904
|
February 6, 2026
|
|
SOC for Diabatic-State-Based Methods
|
|
3
|
597
|
February 2, 2026
|
|
Visualization/export of SF-TDDFT orbitals
|
|
5
|
1050
|
January 27, 2026
|
|
Error while running frequency calculation
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4
|
582
|
January 27, 2026
|
|
Frozen atoms move during optimization
|
|
2
|
691
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
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|
1
|
484
|
January 26, 2026
|