|
XDM fails with user defined basis set in $basis
|
|
7
|
992
|
April 8, 2024
|
|
Excited state optimization using qm/mm method
|
|
1
|
520
|
April 6, 2024
|
|
"NAN Convergence criterion met"
|
|
3
|
1058
|
April 5, 2024
|
|
Error in RAS-3SF
|
|
0
|
599
|
April 3, 2024
|
|
Nonadiabatic coupling calculations
|
|
2
|
536
|
April 3, 2024
|
|
Finding Max and Min values of avg local ionisation energy from a cube file
|
|
1
|
676
|
April 2, 2024
|
|
Increasing threshold for oscillator strength
|
|
1
|
734
|
March 30, 2024
|
|
Query related to CVS_EE_SINGLETS in FC-CVS-EOM-EE-CCSD calculation
|
|
7
|
1066
|
March 29, 2024
|
|
How to run DEA-CCSD calculations
|
|
5
|
936
|
March 28, 2024
|
|
Screened range separation hybrid
|
|
4
|
917
|
March 28, 2024
|
|
IQmol: Bond length & angle information
|
|
2
|
638
|
March 28, 2024
|
|
Errors with Hirshfeld analysis
|
|
10
|
1560
|
March 26, 2024
|
|
Overtones and Combination tones
|
|
4
|
917
|
March 26, 2024
|
|
T1 Diagnostic for Coupled-Cluster method
|
|
6
|
3872
|
March 24, 2024
|
|
LR-PCM for TDDFT
|
|
2
|
723
|
March 24, 2024
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376
|
|
4
|
938
|
March 23, 2024
|
|
Gibbs energy calculation
|
|
9
|
2897
|
March 21, 2024
|
|
CCMAN2 Alpha in .fchk file
|
|
0
|
688
|
March 19, 2024
|
|
Unfamiliar error in serial run
|
|
13
|
1247
|
March 18, 2024
|
|
Imaginary Frequencies in S1 Calculation for Anion and Cation Cluster
|
|
3
|
662
|
March 15, 2024
|
|
Tozer's Lambda diagnostic for CT states
|
|
3
|
857
|
March 11, 2024
|
|
COSMO + oc correction
|
|
3
|
584
|
March 9, 2024
|
|
OPA spectra calculation with VG approximation
|
|
3
|
535
|
March 7, 2024
|
|
Proton transfer in DNA
|
|
0
|
508
|
March 7, 2024
|
|
Does Q-Chem support the SDD basis set
|
|
7
|
3067
|
March 7, 2024
|
|
Constrained DFT - CI
|
|
1
|
478
|
March 6, 2024
|
|
How can I define BASIS2 for metal atoms?
|
|
3
|
841
|
March 6, 2024
|
|
Dyson orbital of pyrazine
|
|
6
|
1078
|
March 5, 2024
|
|
Imaginary modes, CPCM
|
|
6
|
1212
|
March 4, 2024
|
|
SCF failed to converge in RAS-2SF
|
|
3
|
712
|
March 4, 2024
|