|
Machine learned PES
|
|
1
|
499
|
December 1, 2025
|
|
Partial frozen scan
|
|
3
|
560
|
November 29, 2025
|
|
Dipole Moments with MBD dispersion
|
|
1
|
424
|
November 28, 2025
|
|
Correlation consistent basis sets and effective core potentials should be included?
|
|
1
|
1005
|
November 28, 2025
|
|
vdW-TS (MBDVDW) vibrational frequencies
|
|
15
|
982
|
November 27, 2025
|
|
neo-scf calculations
|
|
1
|
450
|
November 25, 2025
|
|
aug-cc-pV(n+d)Z basis sets
|
|
1
|
463
|
November 25, 2025
|
|
Cannot get rid of Imaginary Frequency
|
|
3
|
1411
|
November 25, 2025
|
|
TDA with RSH giving negative triplet excitation
|
|
11
|
1150
|
November 24, 2025
|
|
TD-DFT geometry optimization using IEFPCM solvation model
|
|
1
|
493
|
November 20, 2025
|
|
Obtaining cube file for mo's, suggesting bond breaking
|
|
2
|
436
|
November 19, 2025
|
|
Issue with S₁ State Optimization Under PCM – SCF Convergence Error
|
|
3
|
629
|
November 18, 2025
|
|
How to set broken‑symmetry state?
|
|
7
|
1297
|
November 17, 2025
|
|
Problem oxygen potential energy scan using CCSD(T) and EA state PES using EA-EOM-CCSD
|
|
11
|
1763
|
November 11, 2025
|
|
“double free or corruption (out)” error in TDDFT + EFP job with large number of fragments
|
|
1
|
467
|
November 9, 2025
|
|
Cannot escape an imaginary frequency
|
|
1
|
559
|
November 7, 2025
|
|
Limited support for analytic Hessians in Q-Chem
|
|
10
|
1511
|
November 6, 2025
|
|
How does IQmol calculate the center of mass of a molecule?
|
|
1
|
517
|
November 1, 2025
|
|
TSVDW and MBD crashes
|
|
1
|
462
|
October 30, 2025
|
|
Unexpected behaviour: core orbitals are not frozen during MP2/MP3 step in ADC calculations
|
|
4
|
800
|
October 27, 2025
|
|
SCF convergence issue with diffuse functions on basis set
|
|
27
|
2765
|
October 22, 2025
|
|
Crash upon frequency calculations with range separated bybrid
|
|
1
|
554
|
October 21, 2025
|
|
Cryptic import_xcfunc warning
|
|
10
|
949
|
October 20, 2025
|
|
What sort of RI techniques are safe to use with different types of SCF?
|
|
3
|
754
|
October 16, 2025
|
|
RI worsens SCF timings
|
|
4
|
838
|
October 16, 2025
|
|
Question on calculating IPs (cationic states) for L-shell orbitals with IP-EOM-CCSD or ADC(3)
|
|
14
|
1372
|
October 9, 2025
|
|
Is CVS approximation available for IP-ADC(3)?
|
|
0
|
543
|
October 9, 2025
|
|
Single Point immediately fails with DM alg and AUTOSAD guess
|
|
4
|
671
|
October 8, 2025
|
|
Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2)
|
|
2
|
785
|
October 7, 2025
|
|
Clarification on RASSCF Calculation of Multiple Spin States in Q-Chem
|
|
2
|
641
|
October 6, 2025
|