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Speeding up ADC(2) calculations
|
|
2
|
632
|
March 17, 2026
|
|
Is it possible to print gradients of several excited states?
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3
|
524
|
March 14, 2026
|
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Memory and RICIS(D) calculations
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4
|
552
|
March 11, 2026
|
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MRSF: differences between Q-Chem and OpenQP
|
|
0
|
647
|
March 8, 2026
|
|
SOC for unrestricted TDDFT
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3
|
860
|
March 6, 2026
|
|
Gradient and Hessian using CCSD and EOM-CCSD
|
|
3
|
565
|
March 5, 2026
|
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Resolution of identity for CDFT?
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6
|
652
|
March 3, 2026
|
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ROHF energy discrepancy between Q-Chem and CFOUR
|
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4
|
664
|
February 28, 2026
|
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Optimal settings for large DFT calculations
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3
|
841
|
February 28, 2026
|
|
Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
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|
3
|
603
|
February 26, 2026
|
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Geometry Optimization with SS_PCM
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|
1
|
610
|
February 25, 2026
|
|
Thresh/s2thresh 14?
|
|
8
|
794
|
February 24, 2026
|
|
Normal Modes Question
|
|
3
|
801
|
February 23, 2026
|
|
Symmetry in CCSD(T) frequency calculation
|
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4
|
716
|
February 23, 2026
|
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Symmetry of EOM-EA-CCSD. Significance?
|
|
1
|
579
|
February 21, 2026
|
|
Units of vibrational eigenvectors
|
|
2
|
694
|
February 20, 2026
|
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EOM-EA-CCSD on a Excited state
|
|
1
|
515
|
February 20, 2026
|
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ROKS emission energy with nonequilibrium solvent
|
|
0
|
522
|
February 20, 2026
|
|
Dyson orbital using EOMCCSDT-IP
|
|
1
|
586
|
February 20, 2026
|
|
Frequency calculation speedup
|
|
1
|
742
|
February 19, 2026
|
|
What is the correct input for the GEOM_OPT_MODE
|
|
2
|
604
|
February 19, 2026
|
|
Large number of imaginary frequencies with ROKS and delta SCF
|
|
1
|
659
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
|
|
2
|
571
|
February 19, 2026
|
|
S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
1138
|
February 18, 2026
|
|
Stuck CCSD frequency calculation
|
|
2
|
661
|
February 16, 2026
|
|
Issue with designing functionals
|
|
4
|
657
|
February 15, 2026
|
|
COSMO input file
|
|
2
|
555
|
February 13, 2026
|
|
VQCCD single point calculation issue
|
|
0
|
509
|
February 13, 2026
|
|
RIXS with TDDFT
|
|
0
|
486
|
February 12, 2026
|
|
Wrong multiplicity for large multiplicity element when using projection based embedding
|
|
3
|
539
|
February 12, 2026
|