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TDA with RSH giving negative triplet excitation
|
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11
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248
|
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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391
|
November 21, 2025
|
|
Second Derivative for DC-DFT
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9
|
409
|
November 21, 2025
|
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TD-DFT geometry optimization using IEFPCM solvation model
|
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1
|
156
|
November 20, 2025
|
|
Webinar 83: Coupled Cluster Developments in Q-Chem
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0
|
127
|
November 20, 2025
|
|
Obtaining cube file for mo's, suggesting bond breaking
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2
|
141
|
November 19, 2025
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Issue with S₁ State Optimization Under PCM – SCF Convergence Error
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3
|
173
|
November 18, 2025
|
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How to set broken‑symmetry state?
|
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7
|
203
|
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
|
607
|
November 11, 2025
|
|
“double free or corruption (out)” error in TDDFT + EFP job with large number of fragments
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1
|
181
|
November 9, 2025
|
|
Cannot escape an imaginary frequency
|
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1
|
218
|
November 7, 2025
|
|
Limited support for analytic Hessians in Q-Chem
|
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10
|
963
|
November 6, 2025
|
|
How does IQmol calculate the center of mass of a molecule?
|
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1
|
201
|
November 1, 2025
|
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TSVDW and MBD crashes
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1
|
184
|
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
|
359
|
October 27, 2025
|
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SCF convergence issue with diffuse functions on basis set
|
|
27
|
739
|
October 22, 2025
|
|
Crash upon frequency calculations with range separated bybrid
|
|
1
|
283
|
October 21, 2025
|
|
Cryptic import_xcfunc warning
|
|
10
|
439
|
October 20, 2025
|
|
What sort of RI techniques are safe to use with different types of SCF?
|
|
3
|
314
|
October 16, 2025
|
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RI worsens SCF timings
|
|
4
|
362
|
October 16, 2025
|
|
EOMCCSDT calculations
|
|
2
|
353
|
September 29, 2025
|
|
Question on calculating IPs (cationic states) for L-shell orbitals with IP-EOM-CCSD or ADC(3)
|
|
14
|
394
|
October 9, 2025
|
|
Is CVS approximation available for IP-ADC(3)?
|
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0
|
263
|
October 9, 2025
|
|
Single Point immediately fails with DM alg and AUTOSAD guess
|
|
4
|
306
|
October 8, 2025
|
|
Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2)
|
|
2
|
471
|
October 7, 2025
|
|
Clarification on RASSCF Calculation of Multiple Spin States in Q-Chem
|
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2
|
330
|
October 6, 2025
|
|
Fchk file size increased with Q-Chem 6.1?
|
|
4
|
786
|
October 3, 2025
|
|
Irreducible representation of electrons
|
|
1
|
292
|
October 3, 2025
|
|
Saving SCF Metadynamics Solutions
|
|
0
|
287
|
October 2, 2025
|
|
Are there specific command to print the gradient matrix?
|
|
6
|
391
|
October 2, 2025
|