About the Questions category
|
|
0
|
513
|
July 1, 2020
|
SCF failed to converge
|
|
8
|
174
|
April 17, 2024
|
Keywords for finding the strength value using SF-TDDFT method
|
|
7
|
170
|
April 17, 2024
|
Optimization energies in IQmol
|
|
2
|
17
|
April 16, 2024
|
Wrong scf solution in the presence of effective fragments
|
|
3
|
27
|
April 16, 2024
|
Is this too little resources
|
|
3
|
26
|
April 15, 2024
|
Qm/mm calculation
|
|
2
|
59
|
April 9, 2024
|
Spin-Orbit coupling with SF-TDDFT
|
|
0
|
49
|
April 9, 2024
|
Potential energy scan with vertical excitations
|
|
1
|
40
|
April 9, 2024
|
XDM fails with user defined basis set in $basis
|
|
7
|
132
|
April 8, 2024
|
Excited state optimization using qm/mm method
|
|
1
|
54
|
April 6, 2024
|
SAPT calculation error
|
|
3
|
60
|
April 4, 2024
|
"NAN Convergence criterion met"
|
|
3
|
386
|
April 5, 2024
|
Q-Chem on Mac/M2 processors
|
|
8
|
414
|
April 4, 2024
|
Unexpected ROKS difference density
|
|
9
|
153
|
April 4, 2024
|
Error in RAS-3SF
|
|
0
|
41
|
April 3, 2024
|
Nonadiabatic coupling calculations
|
|
2
|
66
|
April 3, 2024
|
Increasing threshold for oscillator strength
|
|
1
|
66
|
March 30, 2024
|
Query related to CVS_EE_SINGLETS in FC-CVS-EOM-EE-CCSD calculation
|
|
7
|
165
|
March 29, 2024
|
IQmol: Bond length & angle information
|
|
2
|
68
|
March 28, 2024
|
Errors with Hirshfeld analysis
|
|
10
|
114
|
March 26, 2024
|
Overtones and Combination tones
|
|
4
|
122
|
March 26, 2024
|
T1 Diagnostic for Coupled-Cluster method
|
|
6
|
837
|
March 24, 2024
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376
|
|
4
|
68
|
March 23, 2024
|
Gibbs energy calculation
|
|
9
|
713
|
March 21, 2024
|
CCMAN2 Alpha in .fchk file
|
|
0
|
72
|
March 19, 2024
|
Unfamiliar error in serial run
|
|
13
|
146
|
March 18, 2024
|
Imaginary Frequencies in S1 Calculation for Anion and Cation Cluster
|
|
3
|
83
|
March 15, 2024
|
Tozer's Lambda diagnostic for CT states
|
|
3
|
98
|
March 11, 2024
|
COSMO + oc correction
|
|
3
|
93
|
March 9, 2024
|