|
How to set broken‑symmetry state?
|
|
7
|
180
|
November 17, 2025
|
|
Problem oxygen potential energy scan using CCSD(T) and EA state PES using EA-EOM-CCSD
|
|
11
|
573
|
November 11, 2025
|
|
“double free or corruption (out)” error in TDDFT + EFP job with large number of fragments
|
|
1
|
156
|
November 9, 2025
|
|
Cannot escape an imaginary frequency
|
|
1
|
201
|
November 7, 2025
|
|
Limited support for analytic Hessians in Q-Chem
|
|
10
|
948
|
November 6, 2025
|
|
How does IQmol calculate the center of mass of a molecule?
|
|
1
|
192
|
November 1, 2025
|
|
TSVDW and MBD crashes
|
|
1
|
173
|
October 30, 2025
|
|
Unexpected behaviour: core orbitals are not frozen during MP2/MP3 step in ADC calculations
|
|
4
|
341
|
October 27, 2025
|
|
SCF convergence issue with diffuse functions on basis set
|
|
27
|
653
|
October 22, 2025
|
|
Crash upon frequency calculations with range separated bybrid
|
|
1
|
269
|
October 21, 2025
|
|
Cryptic import_xcfunc warning
|
|
10
|
408
|
October 20, 2025
|
|
What sort of RI techniques are safe to use with different types of SCF?
|
|
3
|
296
|
October 16, 2025
|
|
RI worsens SCF timings
|
|
4
|
344
|
October 16, 2025
|
|
EOMCCSDT calculations
|
|
2
|
346
|
September 29, 2025
|
|
Question on calculating IPs (cationic states) for L-shell orbitals with IP-EOM-CCSD or ADC(3)
|
|
14
|
365
|
October 9, 2025
|
|
Is CVS approximation available for IP-ADC(3)?
|
|
0
|
255
|
October 9, 2025
|
|
Single Point immediately fails with DM alg and AUTOSAD guess
|
|
4
|
302
|
October 8, 2025
|
|
Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2)
|
|
2
|
455
|
October 7, 2025
|
|
Clarification on RASSCF Calculation of Multiple Spin States in Q-Chem
|
|
2
|
322
|
October 6, 2025
|
|
Fchk file size increased with Q-Chem 6.1?
|
|
4
|
781
|
October 3, 2025
|
|
Irreducible representation of electrons
|
|
1
|
281
|
October 3, 2025
|
|
Saving SCF Metadynamics Solutions
|
|
0
|
276
|
October 2, 2025
|
|
Are there specific command to print the gradient matrix?
|
|
6
|
380
|
October 2, 2025
|
|
Unkown error encountered in a ET coupling calculation using CC2
|
|
1
|
340
|
October 1, 2025
|
|
EOM-CCSD job FOR SINGLET TRIPLET STATE in Q-Chem stuck during SCF convergence
|
|
1
|
459
|
October 1, 2025
|
|
How to find the radial shells?
|
|
1
|
285
|
September 30, 2025
|
|
Multiple simultaneous Field_Types?
|
|
3
|
299
|
September 30, 2025
|
|
Different (larger) SCF energy compared to other software (Orca, C4) when using an augmented (aug-cc-pVDZ) basis set
|
|
7
|
516
|
September 29, 2025
|
|
Printing T and R amplitudes in (EOM-)CCSD calculation
|
|
2
|
521
|
September 28, 2025
|
|
QCHEM licence under wsl2 ubuntu system
|
|
1
|
271
|
September 27, 2025
|