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Is it possible to print gradients of several excited states?
|
|
3
|
446
|
March 14, 2026
|
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Memory and RICIS(D) calculations
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4
|
450
|
March 11, 2026
|
|
MRSF: differences between Q-Chem and OpenQP
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0
|
578
|
March 8, 2026
|
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SOC for unrestricted TDDFT
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3
|
781
|
March 6, 2026
|
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Gradient and Hessian using CCSD and EOM-CCSD
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3
|
479
|
March 5, 2026
|
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Resolution of identity for CDFT?
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6
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555
|
March 3, 2026
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ROHF energy discrepancy between Q-Chem and CFOUR
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4
|
585
|
February 28, 2026
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Optimal settings for large DFT calculations
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3
|
785
|
February 28, 2026
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Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
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3
|
506
|
February 26, 2026
|
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Geometry Optimization with SS_PCM
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1
|
538
|
February 25, 2026
|
|
Thresh/s2thresh 14?
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|
8
|
698
|
February 24, 2026
|
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Normal Modes Question
|
|
3
|
715
|
February 23, 2026
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Symmetry in CCSD(T) frequency calculation
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4
|
620
|
February 23, 2026
|
|
Symmetry of EOM-EA-CCSD. Significance?
|
|
1
|
513
|
February 21, 2026
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|
Units of vibrational eigenvectors
|
|
2
|
596
|
February 20, 2026
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EOM-EA-CCSD on a Excited state
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1
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450
|
February 20, 2026
|
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ROKS emission energy with nonequilibrium solvent
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0
|
457
|
February 20, 2026
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Dyson orbital using EOMCCSDT-IP
|
|
1
|
514
|
February 20, 2026
|
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Frequency calculation speedup
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|
1
|
651
|
February 19, 2026
|
|
What is the correct input for the GEOM_OPT_MODE
|
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2
|
542
|
February 19, 2026
|
|
Large number of imaginary frequencies with ROKS and delta SCF
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1
|
568
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
|
|
2
|
494
|
February 19, 2026
|
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S1 Geom optimization based on TDDFT and delta SCF approach
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|
11
|
998
|
February 18, 2026
|
|
Q-Chem license on new MacOS
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0
|
540
|
February 17, 2026
|
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Stuck CCSD frequency calculation
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2
|
583
|
February 16, 2026
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Issue with designing functionals
|
|
4
|
570
|
February 15, 2026
|
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COSMO input file
|
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2
|
482
|
February 13, 2026
|
|
VQCCD single point calculation issue
|
|
0
|
452
|
February 13, 2026
|
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RIXS with TDDFT
|
|
0
|
427
|
February 12, 2026
|
|
Wrong multiplicity for large multiplicity element when using projection based embedding
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|
3
|
457
|
February 12, 2026
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