|
Wrong scf solution in the presence of effective fragments
|
|
13
|
313
|
April 28, 2024
|
|
CPSCF failed to converge
|
|
2
|
276
|
April 25, 2024
|
|
Unexpected ROKS difference density
|
|
13
|
527
|
April 25, 2024
|
|
wB97M-V for excited states
|
|
4
|
257
|
April 23, 2024
|
|
SAPT calculation error
|
|
4
|
259
|
April 23, 2024
|
|
Cuda_error_out_of_memory
|
|
9
|
259
|
April 23, 2024
|
|
SCF failed to converge
|
|
7
|
495
|
April 17, 2024
|
|
Keywords for finding the strength value using SF-TDDFT method
|
|
7
|
438
|
April 17, 2024
|
|
Optimization energies in IQmol
|
|
2
|
183
|
April 16, 2024
|
|
Is this too little resources
|
|
3
|
213
|
April 15, 2024
|
|
Qm/mm calculation
|
|
2
|
245
|
April 9, 2024
|
|
Potential energy scan with vertical excitations
|
|
1
|
207
|
April 9, 2024
|
|
XDM fails with user defined basis set in $basis
|
|
7
|
383
|
April 8, 2024
|
|
Excited state optimization using qm/mm method
|
|
1
|
241
|
April 6, 2024
|
|
"NAN Convergence criterion met"
|
|
3
|
598
|
April 5, 2024
|
|
Error in RAS-3SF
|
|
0
|
261
|
April 3, 2024
|
|
Nonadiabatic coupling calculations
|
|
2
|
211
|
April 3, 2024
|
|
Increasing threshold for oscillator strength
|
|
1
|
287
|
March 30, 2024
|
|
Query related to CVS_EE_SINGLETS in FC-CVS-EOM-EE-CCSD calculation
|
|
7
|
440
|
March 29, 2024
|
|
IQmol: Bond length & angle information
|
|
2
|
249
|
March 28, 2024
|
|
Errors with Hirshfeld analysis
|
|
10
|
477
|
March 26, 2024
|
|
Overtones and Combination tones
|
|
4
|
344
|
March 26, 2024
|
|
T1 Diagnostic for Coupled-Cluster method
|
|
6
|
1567
|
March 24, 2024
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376
|
|
4
|
368
|
March 23, 2024
|
|
Gibbs energy calculation
|
|
9
|
1220
|
March 21, 2024
|
|
CCMAN2 Alpha in .fchk file
|
|
0
|
268
|
March 19, 2024
|
|
Unfamiliar error in serial run
|
|
13
|
497
|
March 18, 2024
|
|
Imaginary Frequencies in S1 Calculation for Anion and Cation Cluster
|
|
3
|
279
|
March 15, 2024
|
|
Tozer's Lambda diagnostic for CT states
|
|
3
|
258
|
March 11, 2024
|
|
COSMO + oc correction
|
|
3
|
243
|
March 9, 2024
|