|
SAPT calculation error
|
|
4
|
463
|
April 23, 2024
|
|
Cuda_error_out_of_memory
|
|
9
|
646
|
April 23, 2024
|
|
SCF failed to converge
|
|
7
|
929
|
April 17, 2024
|
|
Global density dependent (GDD) tuning procedure
|
|
3
|
705
|
April 17, 2024
|
|
Keywords for finding the strength value using SF-TDDFT method
|
|
7
|
730
|
April 17, 2024
|
|
Optimization energies in IQmol
|
|
2
|
389
|
April 16, 2024
|
|
Is this too little resources
|
|
3
|
452
|
April 15, 2024
|
|
Qm/mm calculation
|
|
2
|
524
|
April 9, 2024
|
|
Potential energy scan with vertical excitations
|
|
1
|
509
|
April 9, 2024
|
|
XDM fails with user defined basis set in $basis
|
|
7
|
815
|
April 8, 2024
|
|
Excited state optimization using qm/mm method
|
|
1
|
445
|
April 6, 2024
|
|
"NAN Convergence criterion met"
|
|
3
|
918
|
April 5, 2024
|
|
Error in RAS-3SF
|
|
0
|
511
|
April 3, 2024
|
|
Nonadiabatic coupling calculations
|
|
2
|
448
|
April 3, 2024
|
|
Finding Max and Min values of avg local ionisation energy from a cube file
|
|
1
|
563
|
April 2, 2024
|
|
Increasing threshold for oscillator strength
|
|
1
|
631
|
March 30, 2024
|
|
Query related to CVS_EE_SINGLETS in FC-CVS-EOM-EE-CCSD calculation
|
|
7
|
837
|
March 29, 2024
|
|
How to run DEA-CCSD calculations
|
|
5
|
751
|
March 28, 2024
|
|
Screened range separation hybrid
|
|
4
|
709
|
March 28, 2024
|
|
IQmol: Bond length & angle information
|
|
2
|
506
|
March 28, 2024
|
|
Errors with Hirshfeld analysis
|
|
10
|
1197
|
March 26, 2024
|
|
Overtones and Combination tones
|
|
4
|
707
|
March 26, 2024
|
|
T1 Diagnostic for Coupled-Cluster method
|
|
6
|
3024
|
March 24, 2024
|
|
LR-PCM for TDDFT
|
|
2
|
599
|
March 24, 2024
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376
|
|
4
|
792
|
March 23, 2024
|
|
Gibbs energy calculation
|
|
9
|
2249
|
March 21, 2024
|
|
CCMAN2 Alpha in .fchk file
|
|
0
|
555
|
March 19, 2024
|
|
Unfamiliar error in serial run
|
|
13
|
948
|
March 18, 2024
|
|
Imaginary Frequencies in S1 Calculation for Anion and Cation Cluster
|
|
3
|
507
|
March 15, 2024
|
|
Tozer's Lambda diagnostic for CT states
|
|
3
|
591
|
March 11, 2024
|