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Speeding up ADC(2) calculations
|
|
2
|
557
|
March 17, 2026
|
|
Is it possible to print gradients of several excited states?
|
|
3
|
454
|
March 14, 2026
|
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Memory and RICIS(D) calculations
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4
|
455
|
March 11, 2026
|
|
MRSF: differences between Q-Chem and OpenQP
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|
0
|
583
|
March 8, 2026
|
|
SOC for unrestricted TDDFT
|
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3
|
784
|
March 6, 2026
|
|
Gradient and Hessian using CCSD and EOM-CCSD
|
|
3
|
486
|
March 5, 2026
|
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Resolution of identity for CDFT?
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6
|
565
|
March 3, 2026
|
|
ROHF energy discrepancy between Q-Chem and CFOUR
|
|
4
|
590
|
February 28, 2026
|
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Optimal settings for large DFT calculations
|
|
3
|
789
|
February 28, 2026
|
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Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
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3
|
512
|
February 26, 2026
|
|
Geometry Optimization with SS_PCM
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|
1
|
543
|
February 25, 2026
|
|
Thresh/s2thresh 14?
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|
8
|
703
|
February 24, 2026
|
|
Normal Modes Question
|
|
3
|
722
|
February 23, 2026
|
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Symmetry in CCSD(T) frequency calculation
|
|
4
|
628
|
February 23, 2026
|
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Symmetry of EOM-EA-CCSD. Significance?
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|
1
|
516
|
February 21, 2026
|
|
Units of vibrational eigenvectors
|
|
2
|
604
|
February 20, 2026
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EOM-EA-CCSD on a Excited state
|
|
1
|
456
|
February 20, 2026
|
|
ROKS emission energy with nonequilibrium solvent
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0
|
465
|
February 20, 2026
|
|
Dyson orbital using EOMCCSDT-IP
|
|
1
|
517
|
February 20, 2026
|
|
Frequency calculation speedup
|
|
1
|
656
|
February 19, 2026
|
|
What is the correct input for the GEOM_OPT_MODE
|
|
2
|
546
|
February 19, 2026
|
|
Large number of imaginary frequencies with ROKS and delta SCF
|
|
1
|
575
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
|
|
2
|
497
|
February 19, 2026
|
|
S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
1006
|
February 18, 2026
|
|
Q-Chem license on new MacOS
|
|
0
|
548
|
February 17, 2026
|
|
Stuck CCSD frequency calculation
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|
2
|
589
|
February 16, 2026
|
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Issue with designing functionals
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|
4
|
578
|
February 15, 2026
|
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COSMO input file
|
|
2
|
484
|
February 13, 2026
|
|
VQCCD single point calculation issue
|
|
0
|
456
|
February 13, 2026
|
|
RIXS with TDDFT
|
|
0
|
430
|
February 12, 2026
|