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SCF convergence problem in CDFT-CI calculation
|
|
3
|
579
|
March 24, 2026
|
|
Strange outcome in RAS-SF calculation
|
|
0
|
444
|
March 17, 2026
|
|
Speeding up ADC(2) calculations
|
|
2
|
584
|
March 17, 2026
|
|
Is it possible to print gradients of several excited states?
|
|
3
|
482
|
March 14, 2026
|
|
Memory and RICIS(D) calculations
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4
|
493
|
March 11, 2026
|
|
MRSF: differences between Q-Chem and OpenQP
|
|
0
|
603
|
March 8, 2026
|
|
SOC for unrestricted TDDFT
|
|
3
|
808
|
March 6, 2026
|
|
Gradient and Hessian using CCSD and EOM-CCSD
|
|
3
|
522
|
March 5, 2026
|
|
Resolution of identity for CDFT?
|
|
6
|
596
|
March 3, 2026
|
|
ROHF energy discrepancy between Q-Chem and CFOUR
|
|
4
|
624
|
February 28, 2026
|
|
Optimal settings for large DFT calculations
|
|
3
|
810
|
February 28, 2026
|
|
Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
|
|
3
|
542
|
February 26, 2026
|
|
Geometry Optimization with SS_PCM
|
|
1
|
565
|
February 25, 2026
|
|
Thresh/s2thresh 14?
|
|
8
|
737
|
February 24, 2026
|
|
Normal Modes Question
|
|
3
|
752
|
February 23, 2026
|
|
Symmetry in CCSD(T) frequency calculation
|
|
4
|
667
|
February 23, 2026
|
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Symmetry of EOM-EA-CCSD. Significance?
|
|
1
|
539
|
February 21, 2026
|
|
Units of vibrational eigenvectors
|
|
2
|
642
|
February 20, 2026
|
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EOM-EA-CCSD on a Excited state
|
|
1
|
479
|
February 20, 2026
|
|
ROKS emission energy with nonequilibrium solvent
|
|
0
|
487
|
February 20, 2026
|
|
Dyson orbital using EOMCCSDT-IP
|
|
1
|
543
|
February 20, 2026
|
|
Frequency calculation speedup
|
|
1
|
688
|
February 19, 2026
|
|
What is the correct input for the GEOM_OPT_MODE
|
|
2
|
570
|
February 19, 2026
|
|
Large number of imaginary frequencies with ROKS and delta SCF
|
|
1
|
600
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
|
|
2
|
525
|
February 19, 2026
|
|
S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
1072
|
February 18, 2026
|
|
Q-Chem license on new MacOS
|
|
0
|
571
|
February 17, 2026
|
|
Stuck CCSD frequency calculation
|
|
2
|
612
|
February 16, 2026
|
|
Issue with designing functionals
|
|
4
|
620
|
February 15, 2026
|
|
COSMO input file
|
|
2
|
508
|
February 13, 2026
|