|
vdW-TS (MBDVDW) vibrational frequencies
|
|
15
|
387
|
November 27, 2025
|
|
neo-scf calculations
|
|
1
|
176
|
November 25, 2025
|
|
aug-cc-pV(n+d)Z basis sets
|
|
1
|
174
|
November 25, 2025
|
|
Cannot get rid of Imaginary Frequency
|
|
3
|
402
|
November 25, 2025
|
|
TDA with RSH giving negative triplet excitation
|
|
11
|
465
|
November 24, 2025
|
|
“ADC(3) singlet and triplet excited states with PCM – input and disk quota issues”
|
|
3
|
431
|
November 21, 2025
|
|
TD-DFT geometry optimization using IEFPCM solvation model
|
|
1
|
206
|
November 20, 2025
|
|
Obtaining cube file for mo's, suggesting bond breaking
|
|
2
|
189
|
November 19, 2025
|
|
Issue with S₁ State Optimization Under PCM – SCF Convergence Error
|
|
3
|
245
|
November 18, 2025
|
|
How to set broken‑symmetry state?
|
|
7
|
277
|
November 17, 2025
|
|
Problem oxygen potential energy scan using CCSD(T) and EA state PES using EA-EOM-CCSD
|
|
11
|
763
|
November 11, 2025
|
|
“double free or corruption (out)” error in TDDFT + EFP job with large number of fragments
|
|
1
|
225
|
November 9, 2025
|
|
Cannot escape an imaginary frequency
|
|
1
|
271
|
November 7, 2025
|
|
Limited support for analytic Hessians in Q-Chem
|
|
10
|
1049
|
November 6, 2025
|
|
How does IQmol calculate the center of mass of a molecule?
|
|
1
|
254
|
November 1, 2025
|
|
TSVDW and MBD crashes
|
|
1
|
226
|
October 30, 2025
|
|
Unexpected behaviour: core orbitals are not frozen during MP2/MP3 step in ADC calculations
|
|
4
|
442
|
October 27, 2025
|
|
SCF convergence issue with diffuse functions on basis set
|
|
27
|
1130
|
October 22, 2025
|
|
Crash upon frequency calculations with range separated bybrid
|
|
1
|
336
|
October 21, 2025
|
|
Cryptic import_xcfunc warning
|
|
10
|
512
|
October 20, 2025
|
|
What sort of RI techniques are safe to use with different types of SCF?
|
|
3
|
379
|
October 16, 2025
|
|
RI worsens SCF timings
|
|
4
|
504
|
October 16, 2025
|
|
Question on calculating IPs (cationic states) for L-shell orbitals with IP-EOM-CCSD or ADC(3)
|
|
14
|
683
|
October 9, 2025
|
|
Is CVS approximation available for IP-ADC(3)?
|
|
0
|
310
|
October 9, 2025
|
|
Single Point immediately fails with DM alg and AUTOSAD guess
|
|
4
|
364
|
October 8, 2025
|
|
Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2)
|
|
2
|
524
|
October 7, 2025
|
|
Clarification on RASSCF Calculation of Multiple Spin States in Q-Chem
|
|
2
|
372
|
October 6, 2025
|
|
Fchk file size increased with Q-Chem 6.1?
|
|
4
|
859
|
October 3, 2025
|
|
Saving SCF Metadynamics Solutions
|
|
0
|
335
|
October 2, 2025
|
|
Are there specific command to print the gradient matrix?
|
|
6
|
459
|
October 2, 2025
|