|
XDM fails with user defined basis set in $basis
|
|
7
|
591
|
April 8, 2024
|
|
Excited state optimization using qm/mm method
|
|
1
|
341
|
April 6, 2024
|
|
"NAN Convergence criterion met"
|
|
3
|
730
|
April 5, 2024
|
|
Error in RAS-3SF
|
|
0
|
388
|
April 3, 2024
|
|
Nonadiabatic coupling calculations
|
|
2
|
334
|
April 3, 2024
|
|
Finding Max and Min values of avg local ionisation energy from a cube file
|
|
1
|
348
|
April 2, 2024
|
|
Increasing threshold for oscillator strength
|
|
1
|
438
|
March 30, 2024
|
|
Query related to CVS_EE_SINGLETS in FC-CVS-EOM-EE-CCSD calculation
|
|
7
|
581
|
March 29, 2024
|
|
How to run DEA-CCSD calculations
|
|
5
|
467
|
March 28, 2024
|
|
Screened range separation hybrid
|
|
4
|
465
|
March 28, 2024
|
|
IQmol: Bond length & angle information
|
|
2
|
362
|
March 28, 2024
|
|
Errors with Hirshfeld analysis
|
|
10
|
763
|
March 26, 2024
|
|
Overtones and Combination tones
|
|
4
|
495
|
March 26, 2024
|
|
T1 Diagnostic for Coupled-Cluster method
|
|
6
|
2117
|
March 24, 2024
|
|
LR-PCM for TDDFT
|
|
2
|
401
|
March 24, 2024
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376
|
|
4
|
547
|
March 23, 2024
|
|
Gibbs energy calculation
|
|
9
|
1565
|
March 21, 2024
|
|
CCMAN2 Alpha in .fchk file
|
|
0
|
389
|
March 19, 2024
|
|
Unfamiliar error in serial run
|
|
13
|
706
|
March 18, 2024
|
|
Imaginary Frequencies in S1 Calculation for Anion and Cation Cluster
|
|
3
|
372
|
March 15, 2024
|
|
Tozer's Lambda diagnostic for CT states
|
|
3
|
414
|
March 11, 2024
|
|
COSMO + oc correction
|
|
3
|
314
|
March 9, 2024
|
|
OPA spectra calculation with VG approximation
|
|
3
|
307
|
March 7, 2024
|
|
Proton transfer in DNA
|
|
0
|
322
|
March 7, 2024
|
|
Does Q-Chem support the SDD basis set
|
|
7
|
1142
|
March 7, 2024
|
|
Constrained DFT - CI
|
|
1
|
324
|
March 6, 2024
|
|
How can I define BASIS2 for metal atoms?
|
|
3
|
374
|
March 6, 2024
|
|
Dyson orbital of pyrazine
|
|
6
|
602
|
March 5, 2024
|
|
Imaginary modes, CPCM
|
|
6
|
644
|
March 4, 2024
|
|
SCF failed to converge in RAS-2SF
|
|
3
|
460
|
March 4, 2024
|