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Issue with BR89
|
|
3
|
543
|
April 2, 2026
|
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IRC calculation issue
|
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2
|
638
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April 1, 2026
|
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NAC calculation
|
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3
|
633
|
March 27, 2026
|
|
How to generate FCIDump file
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3
|
578
|
March 25, 2026
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SCF convergence problem in CDFT-CI calculation
|
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3
|
634
|
March 24, 2026
|
|
Strange outcome in RAS-SF calculation
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0
|
484
|
March 17, 2026
|
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Speeding up ADC(2) calculations
|
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2
|
642
|
March 17, 2026
|
|
Is it possible to print gradients of several excited states?
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3
|
538
|
March 14, 2026
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Memory and RICIS(D) calculations
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4
|
571
|
March 11, 2026
|
|
MRSF: differences between Q-Chem and OpenQP
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|
0
|
653
|
March 8, 2026
|
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SOC for unrestricted TDDFT
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3
|
872
|
March 6, 2026
|
|
Gradient and Hessian using CCSD and EOM-CCSD
|
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3
|
574
|
March 5, 2026
|
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Resolution of identity for CDFT?
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6
|
662
|
March 3, 2026
|
|
ROHF energy discrepancy between Q-Chem and CFOUR
|
|
4
|
675
|
February 28, 2026
|
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Optimal settings for large DFT calculations
|
|
3
|
845
|
February 28, 2026
|
|
Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
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3
|
614
|
February 26, 2026
|
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Geometry Optimization with SS_PCM
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1
|
621
|
February 25, 2026
|
|
Thresh/s2thresh 14?
|
|
8
|
806
|
February 24, 2026
|
|
Normal Modes Question
|
|
3
|
808
|
February 23, 2026
|
|
Symmetry in CCSD(T) frequency calculation
|
|
4
|
725
|
February 23, 2026
|
|
Symmetry of EOM-EA-CCSD. Significance?
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1
|
586
|
February 21, 2026
|
|
Units of vibrational eigenvectors
|
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2
|
713
|
February 20, 2026
|
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EOM-EA-CCSD on a Excited state
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|
1
|
524
|
February 20, 2026
|
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ROKS emission energy with nonequilibrium solvent
|
|
0
|
533
|
February 20, 2026
|
|
Dyson orbital using EOMCCSDT-IP
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1
|
594
|
February 20, 2026
|
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Frequency calculation speedup
|
|
1
|
751
|
February 19, 2026
|
|
What is the correct input for the GEOM_OPT_MODE
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2
|
611
|
February 19, 2026
|
|
Large number of imaginary frequencies with ROKS and delta SCF
|
|
1
|
670
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
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2
|
583
|
February 19, 2026
|
|
S1 Geom optimization based on TDDFT and delta SCF approach
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11
|
1150
|
February 18, 2026
|