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Possible issue with linear dependencies in the basis when calculating dynamic polarizabilities
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5
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206
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December 18, 2025
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downloading and installing qcIntel version 6402
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1
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155
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December 17, 2025
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Discrepancies between RIMP2 polarizabilities with FDIF = 0 and FDIF = 1
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1
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146
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December 12, 2025
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Excitation energy transfer between two carotinoids
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3
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180
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December 12, 2025
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Machine learned PES
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1
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200
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December 1, 2025
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Partial frozen scan
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3
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214
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November 29, 2025
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Dipole Moments with MBD dispersion
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1
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156
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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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261
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November 28, 2025
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vdW-TS (MBDVDW) vibrational frequencies
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15
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318
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November 27, 2025
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neo-scf calculations
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1
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147
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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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152
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November 25, 2025
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Cannot get rid of Imaginary Frequency
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3
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255
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November 25, 2025
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TDA with RSH giving negative triplet excitation
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11
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332
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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
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404
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November 21, 2025
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Second Derivative for DC-DFT
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9
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454
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November 21, 2025
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TD-DFT geometry optimization using IEFPCM solvation model
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1
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186
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November 20, 2025
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Webinar 83: Coupled Cluster Developments in Q-Chem
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0
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155
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November 20, 2025
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Obtaining cube file for mo's, suggesting bond breaking
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2
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160
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November 19, 2025
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Issue with S₁ State Optimization Under PCM – SCF Convergence Error
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3
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208
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November 18, 2025
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How to set broken‑symmetry state?
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7
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237
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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
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676
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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
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202
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November 9, 2025
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Cannot escape an imaginary frequency
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1
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241
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November 7, 2025
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Limited support for analytic Hessians in Q-Chem
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10
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994
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November 6, 2025
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How does IQmol calculate the center of mass of a molecule?
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1
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227
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November 1, 2025
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TSVDW and MBD crashes
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1
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203
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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
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399
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October 27, 2025
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SCF convergence issue with diffuse functions on basis set
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27
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919
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October 22, 2025
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Crash upon frequency calculations with range separated bybrid
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1
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310
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October 21, 2025
|
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Cryptic import_xcfunc warning
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10
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469
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October 20, 2025
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