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neo-scf calculations
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1
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122
|
November 25, 2025
|
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aug-cc-pV(n+d)Z basis sets
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1
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130
|
November 25, 2025
|
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Cannot get rid of Imaginary Frequency
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3
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205
|
November 25, 2025
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TDA with RSH giving negative triplet excitation
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11
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272
|
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
|
398
|
November 21, 2025
|
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Second Derivative for DC-DFT
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9
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424
|
November 21, 2025
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TD-DFT geometry optimization using IEFPCM solvation model
|
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1
|
165
|
November 20, 2025
|
|
Webinar 83: Coupled Cluster Developments in Q-Chem
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0
|
134
|
November 20, 2025
|
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Obtaining cube file for mo's, suggesting bond breaking
|
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2
|
145
|
November 19, 2025
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Issue with S₁ State Optimization Under PCM – SCF Convergence Error
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3
|
182
|
November 18, 2025
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How to set broken‑symmetry state?
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7
|
218
|
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
|
620
|
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
|
187
|
November 9, 2025
|
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Cannot escape an imaginary frequency
|
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1
|
228
|
November 7, 2025
|
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Limited support for analytic Hessians in Q-Chem
|
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10
|
969
|
November 6, 2025
|
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How does IQmol calculate the center of mass of a molecule?
|
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1
|
211
|
November 1, 2025
|
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TSVDW and MBD crashes
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1
|
188
|
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
|
369
|
October 27, 2025
|
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SCF convergence issue with diffuse functions on basis set
|
|
27
|
793
|
October 22, 2025
|
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Crash upon frequency calculations with range separated bybrid
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1
|
293
|
October 21, 2025
|
|
Cryptic import_xcfunc warning
|
|
10
|
451
|
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
|
324
|
October 16, 2025
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RI worsens SCF timings
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4
|
377
|
October 16, 2025
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EOMCCSDT calculations
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2
|
360
|
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
|
431
|
October 9, 2025
|
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Is CVS approximation available for IP-ADC(3)?
|
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0
|
270
|
October 9, 2025
|
|
Single Point immediately fails with DM alg and AUTOSAD guess
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4
|
309
|
October 8, 2025
|
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Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2)
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2
|
479
|
October 7, 2025
|
|
Clarification on RASSCF Calculation of Multiple Spin States in Q-Chem
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2
|
338
|
October 6, 2025
|
|
Fchk file size increased with Q-Chem 6.1?
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4
|
789
|
October 3, 2025
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