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Trouble using EOM-CCSD, with frozen core
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6
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165
|
November 19, 2025
|
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Issue with S₁ State Optimization Under PCM – SCF Convergence Error
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3
|
151
|
November 18, 2025
|
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How to set broken‑symmetry state?
|
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7
|
183
|
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
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583
|
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
|
166
|
November 9, 2025
|
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Cannot escape an imaginary frequency
|
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1
|
207
|
November 7, 2025
|
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Limited support for analytic Hessians in Q-Chem
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10
|
951
|
November 6, 2025
|
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How does IQmol calculate the center of mass of a molecule?
|
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1
|
198
|
November 1, 2025
|
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TSVDW and MBD crashes
|
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1
|
179
|
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
|
347
|
October 27, 2025
|
|
SCF convergence issue with diffuse functions on basis set
|
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27
|
665
|
October 22, 2025
|
|
Crash upon frequency calculations with range separated bybrid
|
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1
|
272
|
October 21, 2025
|
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Cryptic import_xcfunc warning
|
|
10
|
418
|
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
|
300
|
October 16, 2025
|
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RI worsens SCF timings
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4
|
350
|
October 16, 2025
|
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EOMCCSDT calculations
|
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2
|
348
|
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
|
371
|
October 9, 2025
|
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Is CVS approximation available for IP-ADC(3)?
|
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0
|
257
|
October 9, 2025
|
|
Single Point immediately fails with DM alg and AUTOSAD guess
|
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4
|
302
|
October 8, 2025
|
|
Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2)
|
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2
|
458
|
October 7, 2025
|
|
Clarification on RASSCF Calculation of Multiple Spin States in Q-Chem
|
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2
|
323
|
October 6, 2025
|
|
Fchk file size increased with Q-Chem 6.1?
|
|
4
|
783
|
October 3, 2025
|
|
Irreducible representation of electrons
|
|
1
|
286
|
October 3, 2025
|
|
Saving SCF Metadynamics Solutions
|
|
0
|
278
|
October 2, 2025
|
|
Are there specific command to print the gradient matrix?
|
|
6
|
383
|
October 2, 2025
|
|
Unkown error encountered in a ET coupling calculation using CC2
|
|
1
|
344
|
October 1, 2025
|
|
EOM-CCSD job FOR SINGLET TRIPLET STATE in Q-Chem stuck during SCF convergence
|
|
1
|
461
|
October 1, 2025
|
|
How to find the radial shells?
|
|
1
|
291
|
September 30, 2025
|
|
Multiple simultaneous Field_Types?
|
|
3
|
300
|
September 30, 2025
|
|
Different (larger) SCF energy compared to other software (Orca, C4) when using an augmented (aug-cc-pVDZ) basis set
|
|
7
|
526
|
September 29, 2025
|