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MRSF: differences between Q-Chem and OpenQP
|
|
0
|
567
|
March 8, 2026
|
|
SOC for unrestricted TDDFT
|
|
3
|
768
|
March 6, 2026
|
|
Gradient and Hessian using CCSD and EOM-CCSD
|
|
3
|
459
|
March 5, 2026
|
|
Resolution of identity for CDFT?
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|
6
|
536
|
March 3, 2026
|
|
ROHF energy discrepancy between Q-Chem and CFOUR
|
|
4
|
569
|
February 28, 2026
|
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Optimal settings for large DFT calculations
|
|
3
|
772
|
February 28, 2026
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Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
|
|
3
|
486
|
February 26, 2026
|
|
Geometry Optimization with SS_PCM
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|
1
|
527
|
February 25, 2026
|
|
Thresh/s2thresh 14?
|
|
8
|
677
|
February 24, 2026
|
|
Normal Modes Question
|
|
3
|
700
|
February 23, 2026
|
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Symmetry in CCSD(T) frequency calculation
|
|
4
|
609
|
February 23, 2026
|
|
Symmetry of EOM-EA-CCSD. Significance?
|
|
1
|
501
|
February 21, 2026
|
|
Units of vibrational eigenvectors
|
|
2
|
581
|
February 20, 2026
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EOM-EA-CCSD on a Excited state
|
|
1
|
441
|
February 20, 2026
|
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ROKS emission energy with nonequilibrium solvent
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0
|
441
|
February 20, 2026
|
|
Dyson orbital using EOMCCSDT-IP
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1
|
502
|
February 20, 2026
|
|
Frequency calculation speedup
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|
1
|
637
|
February 19, 2026
|
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What is the correct input for the GEOM_OPT_MODE
|
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2
|
527
|
February 19, 2026
|
|
Large number of imaginary frequencies with ROKS and delta SCF
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|
1
|
549
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
|
|
2
|
482
|
February 19, 2026
|
|
S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
961
|
February 18, 2026
|
|
Q-Chem license on new MacOS
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0
|
521
|
February 17, 2026
|
|
Stuck CCSD frequency calculation
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2
|
569
|
February 16, 2026
|
|
Issue with designing functionals
|
|
4
|
547
|
February 15, 2026
|
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COSMO input file
|
|
2
|
468
|
February 13, 2026
|
|
VQCCD single point calculation issue
|
|
0
|
445
|
February 13, 2026
|
|
RIXS with TDDFT
|
|
0
|
416
|
February 12, 2026
|
|
Wrong multiplicity for large multiplicity element when using projection based embedding
|
|
3
|
448
|
February 12, 2026
|
|
Ground state out of equilibrium calculation
|
|
3
|
611
|
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
|
1076
|
February 9, 2026
|