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Issue with BR89
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|
3
|
538
|
April 2, 2026
|
|
IRC calculation issue
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2
|
631
|
April 1, 2026
|
|
NAC calculation
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3
|
628
|
March 27, 2026
|
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How to generate FCIDump file
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3
|
574
|
March 25, 2026
|
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SCF convergence problem in CDFT-CI calculation
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3
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631
|
March 24, 2026
|
|
Strange outcome in RAS-SF calculation
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0
|
481
|
March 17, 2026
|
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Speeding up ADC(2) calculations
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2
|
639
|
March 17, 2026
|
|
Is it possible to print gradients of several excited states?
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3
|
533
|
March 14, 2026
|
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Memory and RICIS(D) calculations
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4
|
562
|
March 11, 2026
|
|
MRSF: differences between Q-Chem and OpenQP
|
|
0
|
650
|
March 8, 2026
|
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SOC for unrestricted TDDFT
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3
|
866
|
March 6, 2026
|
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Gradient and Hessian using CCSD and EOM-CCSD
|
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3
|
570
|
March 5, 2026
|
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Resolution of identity for CDFT?
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6
|
659
|
March 3, 2026
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ROHF energy discrepancy between Q-Chem and CFOUR
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4
|
672
|
February 28, 2026
|
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Optimal settings for large DFT calculations
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3
|
843
|
February 28, 2026
|
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Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
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3
|
609
|
February 26, 2026
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Geometry Optimization with SS_PCM
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1
|
616
|
February 25, 2026
|
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Thresh/s2thresh 14?
|
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8
|
800
|
February 24, 2026
|
|
Normal Modes Question
|
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3
|
807
|
February 23, 2026
|
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Symmetry in CCSD(T) frequency calculation
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4
|
721
|
February 23, 2026
|
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Symmetry of EOM-EA-CCSD. Significance?
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1
|
583
|
February 21, 2026
|
|
Units of vibrational eigenvectors
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2
|
705
|
February 20, 2026
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EOM-EA-CCSD on a Excited state
|
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1
|
522
|
February 20, 2026
|
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ROKS emission energy with nonequilibrium solvent
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0
|
531
|
February 20, 2026
|
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Dyson orbital using EOMCCSDT-IP
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1
|
591
|
February 20, 2026
|
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Frequency calculation speedup
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1
|
748
|
February 19, 2026
|
|
What is the correct input for the GEOM_OPT_MODE
|
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2
|
609
|
February 19, 2026
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|
Large number of imaginary frequencies with ROKS and delta SCF
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1
|
666
|
February 19, 2026
|
|
Ehrenfest Molecular Dynamics
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2
|
576
|
February 19, 2026
|
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S1 Geom optimization based on TDDFT and delta SCF approach
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11
|
1142
|
February 18, 2026
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