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Cannot get rid of Imaginary Frequency
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3
|
365
|
November 25, 2025
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TDA with RSH giving negative triplet excitation
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11
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442
|
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
|
424
|
November 21, 2025
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|
TD-DFT geometry optimization using IEFPCM solvation model
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1
|
200
|
November 20, 2025
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|
Obtaining cube file for mo's, suggesting bond breaking
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2
|
183
|
November 19, 2025
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Issue with S₁ State Optimization Under PCM – SCF Convergence Error
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3
|
237
|
November 18, 2025
|
|
How to set broken‑symmetry state?
|
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7
|
271
|
November 17, 2025
|
|
Problem oxygen potential energy scan using CCSD(T) and EA state PES using EA-EOM-CCSD
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11
|
734
|
November 11, 2025
|
|
“double free or corruption (out)” error in TDDFT + EFP job with large number of fragments
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1
|
221
|
November 9, 2025
|
|
Cannot escape an imaginary frequency
|
|
1
|
264
|
November 7, 2025
|
|
Limited support for analytic Hessians in Q-Chem
|
|
10
|
1039
|
November 6, 2025
|
|
How does IQmol calculate the center of mass of a molecule?
|
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1
|
249
|
November 1, 2025
|
|
TSVDW and MBD crashes
|
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1
|
221
|
October 30, 2025
|
|
Unexpected behaviour: core orbitals are not frozen during MP2/MP3 step in ADC calculations
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4
|
433
|
October 27, 2025
|
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SCF convergence issue with diffuse functions on basis set
|
|
27
|
1094
|
October 22, 2025
|
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Crash upon frequency calculations with range separated bybrid
|
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1
|
329
|
October 21, 2025
|
|
Cryptic import_xcfunc warning
|
|
10
|
504
|
October 20, 2025
|
|
What sort of RI techniques are safe to use with different types of SCF?
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|
3
|
374
|
October 16, 2025
|
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RI worsens SCF timings
|
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4
|
498
|
October 16, 2025
|
|
Question on calculating IPs (cationic states) for L-shell orbitals with IP-EOM-CCSD or ADC(3)
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14
|
655
|
October 9, 2025
|
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Is CVS approximation available for IP-ADC(3)?
|
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0
|
307
|
October 9, 2025
|
|
Single Point immediately fails with DM alg and AUTOSAD guess
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4
|
356
|
October 8, 2025
|
|
Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2)
|
|
2
|
522
|
October 7, 2025
|
|
Clarification on RASSCF Calculation of Multiple Spin States in Q-Chem
|
|
2
|
369
|
October 6, 2025
|
|
Fchk file size increased with Q-Chem 6.1?
|
|
4
|
851
|
October 3, 2025
|
|
Saving SCF Metadynamics Solutions
|
|
0
|
329
|
October 2, 2025
|
|
Are there specific command to print the gradient matrix?
|
|
6
|
455
|
October 2, 2025
|
|
Unkown error encountered in a ET coupling calculation using CC2
|
|
1
|
405
|
October 1, 2025
|
|
EOM-CCSD job FOR SINGLET TRIPLET STATE in Q-Chem stuck during SCF convergence
|
|
1
|
525
|
October 1, 2025
|
|
How to find the radial shells?
|
|
1
|
327
|
September 30, 2025
|