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Optimal settings for large DFT calculations
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3
|
778
|
February 28, 2026
|
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Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
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|
3
|
491
|
February 26, 2026
|
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Geometry Optimization with SS_PCM
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1
|
531
|
February 25, 2026
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Thresh/s2thresh 14?
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8
|
681
|
February 24, 2026
|
|
Normal Modes Question
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3
|
704
|
February 23, 2026
|
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Symmetry in CCSD(T) frequency calculation
|
|
4
|
613
|
February 23, 2026
|
|
Symmetry of EOM-EA-CCSD. Significance?
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1
|
505
|
February 21, 2026
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Units of vibrational eigenvectors
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|
2
|
588
|
February 20, 2026
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EOM-EA-CCSD on a Excited state
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1
|
445
|
February 20, 2026
|
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ROKS emission energy with nonequilibrium solvent
|
|
0
|
450
|
February 20, 2026
|
|
Dyson orbital using EOMCCSDT-IP
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1
|
504
|
February 20, 2026
|
|
Frequency calculation speedup
|
|
1
|
645
|
February 19, 2026
|
|
What is the correct input for the GEOM_OPT_MODE
|
|
2
|
531
|
February 19, 2026
|
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Large number of imaginary frequencies with ROKS and delta SCF
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|
1
|
557
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
|
|
2
|
487
|
February 19, 2026
|
|
S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
965
|
February 18, 2026
|
|
Stuck CCSD frequency calculation
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|
2
|
574
|
February 16, 2026
|
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Issue with designing functionals
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|
4
|
556
|
February 15, 2026
|
|
COSMO input file
|
|
2
|
473
|
February 13, 2026
|
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VQCCD single point calculation issue
|
|
0
|
449
|
February 13, 2026
|
|
RIXS with TDDFT
|
|
0
|
423
|
February 12, 2026
|
|
Wrong multiplicity for large multiplicity element when using projection based embedding
|
|
3
|
454
|
February 12, 2026
|
|
Ground state out of equilibrium calculation
|
|
3
|
617
|
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
|
1080
|
February 9, 2026
|
|
CASSCF with Nonadiabatic Coupling
|
|
1
|
426
|
February 6, 2026
|
|
Complex Scaling on Q-Chem
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|
3
|
931
|
February 6, 2026
|
|
SOC for Diabatic-State-Based Methods
|
|
3
|
615
|
February 2, 2026
|
|
Visualization/export of SF-TDDFT orbitals
|
|
5
|
1074
|
January 27, 2026
|
|
Error while running frequency calculation
|
|
4
|
600
|
January 27, 2026
|
|
Frozen atoms move during optimization
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|
2
|
710
|
January 27, 2026
|