|
Keywords for finding the strength value using SF-TDDFT method
|
|
7
|
571
|
April 17, 2024
|
|
Optimization energies in IQmol
|
|
2
|
284
|
April 16, 2024
|
|
Is this too little resources
|
|
3
|
325
|
April 15, 2024
|
|
Qm/mm calculation
|
|
2
|
366
|
April 9, 2024
|
|
Potential energy scan with vertical excitations
|
|
1
|
354
|
April 9, 2024
|
|
XDM fails with user defined basis set in $basis
|
|
7
|
595
|
April 8, 2024
|
|
Excited state optimization using qm/mm method
|
|
1
|
344
|
April 6, 2024
|
|
"NAN Convergence criterion met"
|
|
3
|
735
|
April 5, 2024
|
|
Error in RAS-3SF
|
|
0
|
392
|
April 3, 2024
|
|
Nonadiabatic coupling calculations
|
|
2
|
338
|
April 3, 2024
|
|
Finding Max and Min values of avg local ionisation energy from a cube file
|
|
1
|
352
|
April 2, 2024
|
|
Increasing threshold for oscillator strength
|
|
1
|
442
|
March 30, 2024
|
|
Query related to CVS_EE_SINGLETS in FC-CVS-EOM-EE-CCSD calculation
|
|
7
|
591
|
March 29, 2024
|
|
How to run DEA-CCSD calculations
|
|
5
|
474
|
March 28, 2024
|
|
Screened range separation hybrid
|
|
4
|
472
|
March 28, 2024
|
|
IQmol: Bond length & angle information
|
|
2
|
368
|
March 28, 2024
|
|
Errors with Hirshfeld analysis
|
|
10
|
778
|
March 26, 2024
|
|
Overtones and Combination tones
|
|
4
|
498
|
March 26, 2024
|
|
T1 Diagnostic for Coupled-Cluster method
|
|
6
|
2136
|
March 24, 2024
|
|
LR-PCM for TDDFT
|
|
2
|
409
|
March 24, 2024
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376
|
|
4
|
555
|
March 23, 2024
|
|
Gibbs energy calculation
|
|
9
|
1580
|
March 21, 2024
|
|
CCMAN2 Alpha in .fchk file
|
|
0
|
397
|
March 19, 2024
|
|
Unfamiliar error in serial run
|
|
13
|
716
|
March 18, 2024
|
|
Imaginary Frequencies in S1 Calculation for Anion and Cation Cluster
|
|
3
|
375
|
March 15, 2024
|
|
Tozer's Lambda diagnostic for CT states
|
|
3
|
425
|
March 11, 2024
|
|
COSMO + oc correction
|
|
3
|
319
|
March 9, 2024
|
|
OPA spectra calculation with VG approximation
|
|
3
|
311
|
March 7, 2024
|
|
Proton transfer in DNA
|
|
0
|
329
|
March 7, 2024
|
|
Does Q-Chem support the SDD basis set
|
|
7
|
1181
|
March 7, 2024
|