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Machine learned PES
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1
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184
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December 1, 2025
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Partial frozen scan
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3
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191
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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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141
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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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231
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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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291
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November 27, 2025
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neo-scf calculations
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1
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132
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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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139
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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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230
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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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305
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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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401
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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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443
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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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174
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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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147
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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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155
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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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196
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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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226
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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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648
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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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190
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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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237
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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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983
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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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220
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November 1, 2025
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TSVDW and MBD crashes
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1
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191
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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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386
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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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848
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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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302
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October 21, 2025
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Cryptic import_xcfunc warning
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10
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461
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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
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345
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October 16, 2025
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RI worsens SCF timings
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4
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406
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October 16, 2025
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EOMCCSDT calculations
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2
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369
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September 29, 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
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481
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October 9, 2025
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