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Is it possible to print gradients of several excited states?
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3
|
437
|
March 14, 2026
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Memory and RICIS(D) calculations
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4
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449
|
March 11, 2026
|
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MRSF: differences between Q-Chem and OpenQP
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0
|
575
|
March 8, 2026
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SOC for unrestricted TDDFT
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3
|
776
|
March 6, 2026
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Gradient and Hessian using CCSD and EOM-CCSD
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3
|
471
|
March 5, 2026
|
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Resolution of identity for CDFT?
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6
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550
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March 3, 2026
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ROHF energy discrepancy between Q-Chem and CFOUR
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4
|
579
|
February 28, 2026
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Optimal settings for large DFT calculations
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3
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780
|
February 28, 2026
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Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
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3
|
497
|
February 26, 2026
|
|
Geometry Optimization with SS_PCM
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1
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534
|
February 25, 2026
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Thresh/s2thresh 14?
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8
|
695
|
February 24, 2026
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Normal Modes Question
|
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3
|
710
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February 23, 2026
|
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Symmetry in CCSD(T) frequency calculation
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4
|
616
|
February 23, 2026
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Symmetry of EOM-EA-CCSD. Significance?
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1
|
508
|
February 21, 2026
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Units of vibrational eigenvectors
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2
|
592
|
February 20, 2026
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EOM-EA-CCSD on a Excited state
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1
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448
|
February 20, 2026
|
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ROKS emission energy with nonequilibrium solvent
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0
|
454
|
February 20, 2026
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Dyson orbital using EOMCCSDT-IP
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1
|
510
|
February 20, 2026
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Frequency calculation speedup
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1
|
649
|
February 19, 2026
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What is the correct input for the GEOM_OPT_MODE
|
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2
|
535
|
February 19, 2026
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Large number of imaginary frequencies with ROKS and delta SCF
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1
|
564
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
|
|
2
|
491
|
February 19, 2026
|
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S1 Geom optimization based on TDDFT and delta SCF approach
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11
|
980
|
February 18, 2026
|
|
Q-Chem license on new MacOS
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0
|
535
|
February 17, 2026
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Stuck CCSD frequency calculation
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2
|
580
|
February 16, 2026
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Issue with designing functionals
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4
|
563
|
February 15, 2026
|
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COSMO input file
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2
|
476
|
February 13, 2026
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VQCCD single point calculation issue
|
|
0
|
452
|
February 13, 2026
|
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RIXS with TDDFT
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0
|
425
|
February 12, 2026
|
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Wrong multiplicity for large multiplicity element when using projection based embedding
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3
|
455
|
February 12, 2026
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