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Machine learned PES
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1
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235
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December 1, 2025
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Partial frozen scan
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3
|
265
|
November 29, 2025
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Dipole Moments with MBD dispersion
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1
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184
|
November 28, 2025
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Correlation consistent basis sets and effective core potentials should be included?
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1
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373
|
November 28, 2025
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vdW-TS (MBDVDW) vibrational frequencies
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15
|
406
|
November 27, 2025
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neo-scf calculations
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1
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183
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November 25, 2025
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aug-cc-pV(n+d)Z basis sets
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1
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180
|
November 25, 2025
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Cannot get rid of Imaginary Frequency
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3
|
454
|
November 25, 2025
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TDA with RSH giving negative triplet excitation
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11
|
515
|
November 24, 2025
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“ADC(3) singlet and triplet excited states with PCM – input and disk quota issues”
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3
|
438
|
November 21, 2025
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TD-DFT geometry optimization using IEFPCM solvation model
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1
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211
|
November 20, 2025
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Obtaining cube file for mo's, suggesting bond breaking
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2
|
197
|
November 19, 2025
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Issue with S₁ State Optimization Under PCM – SCF Convergence Error
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3
|
258
|
November 18, 2025
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How to set broken‑symmetry state?
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7
|
287
|
November 17, 2025
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Problem oxygen potential energy scan using CCSD(T) and EA state PES using EA-EOM-CCSD
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11
|
780
|
November 11, 2025
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“double free or corruption (out)” error in TDDFT + EFP job with large number of fragments
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1
|
230
|
November 9, 2025
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Cannot escape an imaginary frequency
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1
|
282
|
November 7, 2025
|
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Limited support for analytic Hessians in Q-Chem
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|
10
|
1059
|
November 6, 2025
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How does IQmol calculate the center of mass of a molecule?
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1
|
259
|
November 1, 2025
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TSVDW and MBD crashes
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1
|
229
|
October 30, 2025
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|
Unexpected behaviour: core orbitals are not frozen during MP2/MP3 step in ADC calculations
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4
|
451
|
October 27, 2025
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SCF convergence issue with diffuse functions on basis set
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|
27
|
1210
|
October 22, 2025
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Crash upon frequency calculations with range separated bybrid
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1
|
339
|
October 21, 2025
|
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Cryptic import_xcfunc warning
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10
|
524
|
October 20, 2025
|
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What sort of RI techniques are safe to use with different types of SCF?
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3
|
390
|
October 16, 2025
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|
RI worsens SCF timings
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4
|
524
|
October 16, 2025
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Question on calculating IPs (cationic states) for L-shell orbitals with IP-EOM-CCSD or ADC(3)
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14
|
738
|
October 9, 2025
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Is CVS approximation available for IP-ADC(3)?
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0
|
320
|
October 9, 2025
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Single Point immediately fails with DM alg and AUTOSAD guess
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4
|
380
|
October 8, 2025
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Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2)
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|
2
|
530
|
October 7, 2025
|