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MRSF: differences between Q-Chem and OpenQP
|
|
0
|
572
|
March 8, 2026
|
|
SOC for unrestricted TDDFT
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3
|
773
|
March 6, 2026
|
|
Gradient and Hessian using CCSD and EOM-CCSD
|
|
3
|
462
|
March 5, 2026
|
|
Resolution of identity for CDFT?
|
|
6
|
539
|
March 3, 2026
|
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ROHF energy discrepancy between Q-Chem and CFOUR
|
|
4
|
572
|
February 28, 2026
|
|
Optimal settings for large DFT calculations
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3
|
776
|
February 28, 2026
|
|
Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
|
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3
|
489
|
February 26, 2026
|
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Geometry Optimization with SS_PCM
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|
1
|
529
|
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
|
703
|
February 23, 2026
|
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Symmetry in CCSD(T) frequency calculation
|
|
4
|
613
|
February 23, 2026
|
|
Symmetry of EOM-EA-CCSD. Significance?
|
|
1
|
504
|
February 21, 2026
|
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Units of vibrational eigenvectors
|
|
2
|
585
|
February 20, 2026
|
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EOM-EA-CCSD on a Excited state
|
|
1
|
444
|
February 20, 2026
|
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ROKS emission energy with nonequilibrium solvent
|
|
0
|
448
|
February 20, 2026
|
|
Dyson orbital using EOMCCSDT-IP
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1
|
503
|
February 20, 2026
|
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Frequency calculation speedup
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1
|
640
|
February 19, 2026
|
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What is the correct input for the GEOM_OPT_MODE
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2
|
531
|
February 19, 2026
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Large number of imaginary frequencies with ROKS and delta SCF
|
|
1
|
555
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
|
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2
|
485
|
February 19, 2026
|
|
S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
964
|
February 18, 2026
|
|
Q-Chem license on new MacOS
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|
0
|
528
|
February 17, 2026
|
|
Stuck CCSD frequency calculation
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2
|
572
|
February 16, 2026
|
|
Issue with designing functionals
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|
4
|
554
|
February 15, 2026
|
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COSMO input file
|
|
2
|
472
|
February 13, 2026
|
|
VQCCD single point calculation issue
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0
|
446
|
February 13, 2026
|
|
RIXS with TDDFT
|
|
0
|
420
|
February 12, 2026
|
|
Wrong multiplicity for large multiplicity element when using projection based embedding
|
|
3
|
452
|
February 12, 2026
|
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Ground state out of equilibrium calculation
|
|
3
|
615
|
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?
|
|
8
|
1077
|
February 9, 2026
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