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Discrepancies between RIMP2 polarizabilities with FDIF = 0 and FDIF = 1
|
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1
|
134
|
December 12, 2025
|
|
Excitation energy transfer between two carotinoids
|
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3
|
165
|
December 12, 2025
|
|
Machine learned PES
|
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1
|
191
|
December 1, 2025
|
|
Partial frozen scan
|
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3
|
197
|
November 29, 2025
|
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Dipole Moments with MBD dispersion
|
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1
|
148
|
November 28, 2025
|
|
Correlation consistent basis sets and effective core potentials should be included?
|
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1
|
241
|
November 28, 2025
|
|
vdW-TS (MBDVDW) vibrational frequencies
|
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15
|
303
|
November 27, 2025
|
|
neo-scf calculations
|
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1
|
140
|
November 25, 2025
|
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aug-cc-pV(n+d)Z basis sets
|
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1
|
143
|
November 25, 2025
|
|
Cannot get rid of Imaginary Frequency
|
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3
|
238
|
November 25, 2025
|
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TDA with RSH giving negative triplet excitation
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11
|
317
|
November 24, 2025
|
|
“ADC(3) singlet and triplet excited states with PCM – input and disk quota issues”
|
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3
|
402
|
November 21, 2025
|
|
Second Derivative for DC-DFT
|
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9
|
447
|
November 21, 2025
|
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TD-DFT geometry optimization using IEFPCM solvation model
|
|
1
|
177
|
November 20, 2025
|
|
Webinar 83: Coupled Cluster Developments in Q-Chem
|
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0
|
148
|
November 20, 2025
|
|
Obtaining cube file for mo's, suggesting bond breaking
|
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2
|
156
|
November 19, 2025
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Issue with S₁ State Optimization Under PCM – SCF Convergence Error
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3
|
199
|
November 18, 2025
|
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How to set broken‑symmetry state?
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7
|
232
|
November 17, 2025
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Problem oxygen potential energy scan using CCSD(T) and EA state PES using EA-EOM-CCSD
|
|
11
|
656
|
November 11, 2025
|
|
“double free or corruption (out)” error in TDDFT + EFP job with large number of fragments
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1
|
190
|
November 9, 2025
|
|
Cannot escape an imaginary frequency
|
|
1
|
238
|
November 7, 2025
|
|
Limited support for analytic Hessians in Q-Chem
|
|
10
|
985
|
November 6, 2025
|
|
How does IQmol calculate the center of mass of a molecule?
|
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1
|
222
|
November 1, 2025
|
|
TSVDW and MBD crashes
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1
|
192
|
October 30, 2025
|
|
Unexpected behaviour: core orbitals are not frozen during MP2/MP3 step in ADC calculations
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4
|
389
|
October 27, 2025
|
|
SCF convergence issue with diffuse functions on basis set
|
|
27
|
877
|
October 22, 2025
|
|
Crash upon frequency calculations with range separated bybrid
|
|
1
|
302
|
October 21, 2025
|
|
Cryptic import_xcfunc warning
|
|
10
|
463
|
October 20, 2025
|
|
What sort of RI techniques are safe to use with different types of SCF?
|
|
3
|
345
|
October 16, 2025
|
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RI worsens SCF timings
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|
4
|
415
|
October 16, 2025
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