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Obtaining cube file for mo's, suggesting bond breaking
|
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2
|
240
|
November 19, 2025
|
|
Issue with S₁ State Optimization Under PCM – SCF Convergence Error
|
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3
|
343
|
November 18, 2025
|
|
How to set broken‑symmetry state?
|
|
7
|
354
|
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
|
944
|
November 11, 2025
|
|
“double free or corruption (out)” error in TDDFT + EFP job with large number of fragments
|
|
1
|
263
|
November 9, 2025
|
|
Cannot escape an imaginary frequency
|
|
1
|
330
|
November 7, 2025
|
|
Limited support for analytic Hessians in Q-Chem
|
|
10
|
1140
|
November 6, 2025
|
|
How does IQmol calculate the center of mass of a molecule?
|
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1
|
299
|
November 1, 2025
|
|
TSVDW and MBD crashes
|
|
1
|
262
|
October 30, 2025
|
|
Unexpected behaviour: core orbitals are not frozen during MP2/MP3 step in ADC calculations
|
|
4
|
515
|
October 27, 2025
|
|
SCF convergence issue with diffuse functions on basis set
|
|
27
|
1609
|
October 22, 2025
|
|
Crash upon frequency calculations with range separated bybrid
|
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1
|
373
|
October 21, 2025
|
|
Cryptic import_xcfunc warning
|
|
10
|
598
|
October 20, 2025
|
|
What sort of RI techniques are safe to use with different types of SCF?
|
|
3
|
449
|
October 16, 2025
|
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RI worsens SCF timings
|
|
4
|
590
|
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
|
899
|
October 9, 2025
|
|
Is CVS approximation available for IP-ADC(3)?
|
|
0
|
367
|
October 9, 2025
|
|
Single Point immediately fails with DM alg and AUTOSAD guess
|
|
4
|
453
|
October 8, 2025
|
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Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2)
|
|
2
|
569
|
October 7, 2025
|
|
Clarification on RASSCF Calculation of Multiple Spin States in Q-Chem
|
|
2
|
423
|
October 6, 2025
|
|
Fchk file size increased with Q-Chem 6.1?
|
|
4
|
938
|
October 3, 2025
|
|
Saving SCF Metadynamics Solutions
|
|
0
|
385
|
October 2, 2025
|
|
Are there specific command to print the gradient matrix?
|
|
6
|
535
|
October 2, 2025
|
|
Unkown error encountered in a ET coupling calculation using CC2
|
|
1
|
471
|
October 1, 2025
|
|
EOM-CCSD job FOR SINGLET TRIPLET STATE in Q-Chem stuck during SCF convergence
|
|
1
|
596
|
October 1, 2025
|
|
How to find the radial shells?
|
|
1
|
375
|
September 30, 2025
|
|
Multiple simultaneous Field_Types?
|
|
3
|
403
|
September 30, 2025
|
|
Different (larger) SCF energy compared to other software (Orca, C4) when using an augmented (aug-cc-pVDZ) basis set
|
|
7
|
779
|
September 29, 2025
|
|
Printing T and R amplitudes in (EOM-)CCSD calculation
|
|
2
|
724
|
September 28, 2025
|
|
QCHEM licence under wsl2 ubuntu system
|
|
1
|
396
|
September 27, 2025
|