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Obtaining cube file for mo's, suggesting bond breaking
|
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2
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133
|
November 19, 2025
|
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Trouble using EOM-CCSD, with frozen core
|
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6
|
169
|
November 19, 2025
|
|
Issue with S₁ State Optimization Under PCM – SCF Convergence Error
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3
|
159
|
November 18, 2025
|
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How to set broken‑symmetry state?
|
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7
|
189
|
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
|
594
|
November 11, 2025
|
|
“double free or corruption (out)” error in TDDFT + EFP job with large number of fragments
|
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1
|
178
|
November 9, 2025
|
|
Cannot escape an imaginary frequency
|
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1
|
213
|
November 7, 2025
|
|
Limited support for analytic Hessians in Q-Chem
|
|
10
|
956
|
November 6, 2025
|
|
How does IQmol calculate the center of mass of a molecule?
|
|
1
|
199
|
November 1, 2025
|
|
TSVDW and MBD crashes
|
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1
|
183
|
October 30, 2025
|
|
Unexpected behaviour: core orbitals are not frozen during MP2/MP3 step in ADC calculations
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4
|
355
|
October 27, 2025
|
|
SCF convergence issue with diffuse functions on basis set
|
|
27
|
696
|
October 22, 2025
|
|
Crash upon frequency calculations with range separated bybrid
|
|
1
|
281
|
October 21, 2025
|
|
Cryptic import_xcfunc warning
|
|
10
|
429
|
October 20, 2025
|
|
What sort of RI techniques are safe to use with different types of SCF?
|
|
3
|
309
|
October 16, 2025
|
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RI worsens SCF timings
|
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4
|
358
|
October 16, 2025
|
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EOMCCSDT calculations
|
|
2
|
348
|
September 29, 2025
|
|
Question on calculating IPs (cationic states) for L-shell orbitals with IP-EOM-CCSD or ADC(3)
|
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14
|
378
|
October 9, 2025
|
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Is CVS approximation available for IP-ADC(3)?
|
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0
|
260
|
October 9, 2025
|
|
Single Point immediately fails with DM alg and AUTOSAD guess
|
|
4
|
304
|
October 8, 2025
|
|
Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2)
|
|
2
|
461
|
October 7, 2025
|
|
Clarification on RASSCF Calculation of Multiple Spin States in Q-Chem
|
|
2
|
327
|
October 6, 2025
|
|
Fchk file size increased with Q-Chem 6.1?
|
|
4
|
785
|
October 3, 2025
|
|
Irreducible representation of electrons
|
|
1
|
287
|
October 3, 2025
|
|
Saving SCF Metadynamics Solutions
|
|
0
|
282
|
October 2, 2025
|
|
Are there specific command to print the gradient matrix?
|
|
6
|
387
|
October 2, 2025
|
|
Unkown error encountered in a ET coupling calculation using CC2
|
|
1
|
347
|
October 1, 2025
|
|
EOM-CCSD job FOR SINGLET TRIPLET STATE in Q-Chem stuck during SCF convergence
|
|
1
|
464
|
October 1, 2025
|
|
How to find the radial shells?
|
|
1
|
294
|
September 30, 2025
|
|
Multiple simultaneous Field_Types?
|
|
3
|
301
|
September 30, 2025
|