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neo-scf calculations
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1
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117
|
November 25, 2025
|
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aug-cc-pV(n+d)Z basis sets
|
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1
|
126
|
November 25, 2025
|
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Cannot get rid of Imaginary Frequency
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3
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199
|
November 25, 2025
|
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TDA with RSH giving negative triplet excitation
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11
|
264
|
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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396
|
November 21, 2025
|
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Second Derivative for DC-DFT
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9
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421
|
November 21, 2025
|
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TD-DFT geometry optimization using IEFPCM solvation model
|
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1
|
161
|
November 20, 2025
|
|
Webinar 83: Coupled Cluster Developments in Q-Chem
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0
|
133
|
November 20, 2025
|
|
Obtaining cube file for mo's, suggesting bond breaking
|
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2
|
143
|
November 19, 2025
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Issue with S₁ State Optimization Under PCM – SCF Convergence Error
|
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3
|
180
|
November 18, 2025
|
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How to set broken‑symmetry state?
|
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7
|
213
|
November 17, 2025
|
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Problem oxygen potential energy scan using CCSD(T) and EA state PES using EA-EOM-CCSD
|
|
11
|
614
|
November 11, 2025
|
|
“double free or corruption (out)” error in TDDFT + EFP job with large number of fragments
|
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1
|
185
|
November 9, 2025
|
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Cannot escape an imaginary frequency
|
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1
|
225
|
November 7, 2025
|
|
Limited support for analytic Hessians in Q-Chem
|
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10
|
966
|
November 6, 2025
|
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How does IQmol calculate the center of mass of a molecule?
|
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1
|
209
|
November 1, 2025
|
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TSVDW and MBD crashes
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1
|
187
|
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
|
365
|
October 27, 2025
|
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SCF convergence issue with diffuse functions on basis set
|
|
27
|
779
|
October 22, 2025
|
|
Crash upon frequency calculations with range separated bybrid
|
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1
|
292
|
October 21, 2025
|
|
Cryptic import_xcfunc warning
|
|
10
|
447
|
October 20, 2025
|
|
What sort of RI techniques are safe to use with different types of SCF?
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3
|
319
|
October 16, 2025
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RI worsens SCF timings
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4
|
373
|
October 16, 2025
|
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EOMCCSDT calculations
|
|
2
|
359
|
September 29, 2025
|
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Question on calculating IPs (cationic states) for L-shell orbitals with IP-EOM-CCSD or ADC(3)
|
|
14
|
423
|
October 9, 2025
|
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Is CVS approximation available for IP-ADC(3)?
|
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0
|
269
|
October 9, 2025
|
|
Single Point immediately fails with DM alg and AUTOSAD guess
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4
|
308
|
October 8, 2025
|
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Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2)
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|
2
|
476
|
October 7, 2025
|
|
Clarification on RASSCF Calculation of Multiple Spin States in Q-Chem
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2
|
337
|
October 6, 2025
|
|
Fchk file size increased with Q-Chem 6.1?
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|
4
|
787
|
October 3, 2025
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