|
Cuda_error_out_of_memory
|
|
9
|
943
|
April 23, 2024
|
|
SCF failed to converge
|
|
7
|
1280
|
April 17, 2024
|
|
Global density dependent (GDD) tuning procedure
|
|
3
|
1080
|
April 17, 2024
|
|
Keywords for finding the strength value using SF-TDDFT method
|
|
7
|
1011
|
April 17, 2024
|
|
Optimization energies in IQmol
|
|
2
|
567
|
April 16, 2024
|
|
Is this too little resources
|
|
3
|
696
|
April 15, 2024
|
|
Qm/mm calculation
|
|
2
|
740
|
April 9, 2024
|
|
Potential energy scan with vertical excitations
|
|
1
|
749
|
April 9, 2024
|
|
XDM fails with user defined basis set in $basis
|
|
7
|
1271
|
April 8, 2024
|
|
Excited state optimization using qm/mm method
|
|
1
|
595
|
April 6, 2024
|
|
"NAN Convergence criterion met"
|
|
3
|
1210
|
April 5, 2024
|
|
Error in RAS-3SF
|
|
0
|
674
|
April 3, 2024
|
|
Nonadiabatic coupling calculations
|
|
2
|
631
|
April 3, 2024
|
|
Finding Max and Min values of avg local ionisation energy from a cube file
|
|
1
|
776
|
April 2, 2024
|
|
Increasing threshold for oscillator strength
|
|
1
|
831
|
March 30, 2024
|
|
Query related to CVS_EE_SINGLETS in FC-CVS-EOM-EE-CCSD calculation
|
|
7
|
1248
|
March 29, 2024
|
|
How to run DEA-CCSD calculations
|
|
5
|
1084
|
March 28, 2024
|
|
Screened range separation hybrid
|
|
4
|
1108
|
March 28, 2024
|
|
IQmol: Bond length & angle information
|
|
2
|
758
|
March 28, 2024
|
|
Errors with Hirshfeld analysis
|
|
10
|
2038
|
March 26, 2024
|
|
Overtones and Combination tones
|
|
4
|
1060
|
March 26, 2024
|
|
T1 Diagnostic for Coupled-Cluster method
|
|
6
|
4617
|
March 24, 2024
|
|
LR-PCM for TDDFT
|
|
2
|
833
|
March 24, 2024
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376
|
|
4
|
1081
|
March 23, 2024
|
|
Gibbs energy calculation
|
|
9
|
3218
|
March 21, 2024
|
|
CCMAN2 Alpha in .fchk file
|
|
0
|
798
|
March 19, 2024
|
|
Unfamiliar error in serial run
|
|
13
|
1448
|
March 18, 2024
|
|
Imaginary Frequencies in S1 Calculation for Anion and Cation Cluster
|
|
3
|
769
|
March 15, 2024
|
|
Tozer's Lambda diagnostic for CT states
|
|
3
|
1088
|
March 11, 2024
|
|
COSMO + oc correction
|
|
3
|
700
|
March 9, 2024
|