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SCF convergence problem in CDFT-CI calculation
|
|
3
|
584
|
March 24, 2026
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Strange outcome in RAS-SF calculation
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0
|
446
|
March 17, 2026
|
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Speeding up ADC(2) calculations
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2
|
585
|
March 17, 2026
|
|
Is it possible to print gradients of several excited states?
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3
|
483
|
March 14, 2026
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Memory and RICIS(D) calculations
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4
|
495
|
March 11, 2026
|
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MRSF: differences between Q-Chem and OpenQP
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0
|
605
|
March 8, 2026
|
|
SOC for unrestricted TDDFT
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3
|
811
|
March 6, 2026
|
|
Gradient and Hessian using CCSD and EOM-CCSD
|
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3
|
529
|
March 5, 2026
|
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Resolution of identity for CDFT?
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6
|
605
|
March 3, 2026
|
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ROHF energy discrepancy between Q-Chem and CFOUR
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4
|
628
|
February 28, 2026
|
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Optimal settings for large DFT calculations
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3
|
811
|
February 28, 2026
|
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Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
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3
|
552
|
February 26, 2026
|
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Geometry Optimization with SS_PCM
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|
1
|
568
|
February 25, 2026
|
|
Thresh/s2thresh 14?
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8
|
740
|
February 24, 2026
|
|
Normal Modes Question
|
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3
|
755
|
February 23, 2026
|
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Symmetry in CCSD(T) frequency calculation
|
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4
|
672
|
February 23, 2026
|
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Symmetry of EOM-EA-CCSD. Significance?
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1
|
542
|
February 21, 2026
|
|
Units of vibrational eigenvectors
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2
|
643
|
February 20, 2026
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EOM-EA-CCSD on a Excited state
|
|
1
|
481
|
February 20, 2026
|
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ROKS emission energy with nonequilibrium solvent
|
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0
|
488
|
February 20, 2026
|
|
Dyson orbital using EOMCCSDT-IP
|
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1
|
544
|
February 20, 2026
|
|
Frequency calculation speedup
|
|
1
|
692
|
February 19, 2026
|
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What is the correct input for the GEOM_OPT_MODE
|
|
2
|
574
|
February 19, 2026
|
|
Large number of imaginary frequencies with ROKS and delta SCF
|
|
1
|
602
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
|
|
2
|
527
|
February 19, 2026
|
|
S1 Geom optimization based on TDDFT and delta SCF approach
|
|
11
|
1081
|
February 18, 2026
|
|
Q-Chem license on new MacOS
|
|
0
|
575
|
February 17, 2026
|
|
Stuck CCSD frequency calculation
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2
|
615
|
February 16, 2026
|
|
Issue with designing functionals
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4
|
623
|
February 15, 2026
|
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COSMO input file
|
|
2
|
513
|
February 13, 2026
|