|
Is this too little resources
|
|
3
|
753
|
April 15, 2024
|
|
Qm/mm calculation
|
|
2
|
781
|
April 9, 2024
|
|
Potential energy scan with vertical excitations
|
|
1
|
795
|
April 9, 2024
|
|
XDM fails with user defined basis set in $basis
|
|
7
|
1367
|
April 8, 2024
|
|
Excited state optimization using qm/mm method
|
|
1
|
620
|
April 6, 2024
|
|
"NAN Convergence criterion met"
|
|
3
|
1247
|
April 5, 2024
|
|
Error in RAS-3SF
|
|
0
|
703
|
April 3, 2024
|
|
Nonadiabatic coupling calculations
|
|
2
|
665
|
April 3, 2024
|
|
Increasing threshold for oscillator strength
|
|
1
|
874
|
March 30, 2024
|
|
Query related to CVS_EE_SINGLETS in FC-CVS-EOM-EE-CCSD calculation
|
|
7
|
1317
|
March 29, 2024
|
|
IQmol: Bond length & angle information
|
|
2
|
795
|
March 28, 2024
|
|
Errors with Hirshfeld analysis
|
|
10
|
2283
|
March 26, 2024
|
|
Overtones and Combination tones
|
|
4
|
1114
|
March 26, 2024
|
|
T1 Diagnostic for Coupled-Cluster method
|
|
6
|
4941
|
March 24, 2024
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376
|
|
4
|
1127
|
March 23, 2024
|
|
Gibbs energy calculation
|
|
9
|
3437
|
March 21, 2024
|
|
CCMAN2 Alpha in .fchk file
|
|
0
|
847
|
March 19, 2024
|
|
Unfamiliar error in serial run
|
|
13
|
1555
|
March 18, 2024
|
|
Imaginary Frequencies in S1 Calculation for Anion and Cation Cluster
|
|
3
|
805
|
March 15, 2024
|
|
Tozer's Lambda diagnostic for CT states
|
|
3
|
1155
|
March 11, 2024
|
|
COSMO + oc correction
|
|
3
|
737
|
March 9, 2024
|
|
OPA spectra calculation with VG approximation
|
|
3
|
657
|
March 7, 2024
|
|
Proton transfer in DNA
|
|
0
|
594
|
March 7, 2024
|
|
Does Q-Chem support the SDD basis set
|
|
7
|
4155
|
March 7, 2024
|
|
Constrained DFT - CI
|
|
1
|
571
|
March 6, 2024
|
|
Imaginary modes, CPCM
|
|
6
|
1498
|
March 4, 2024
|
|
SCF failed to converge in RAS-2SF
|
|
3
|
894
|
March 4, 2024
|
|
fc-CVS EOM-CCSD near-zero transition
|
|
8
|
1481
|
March 4, 2024
|
|
Failed to restart to a variational PP job
|
|
7
|
1058
|
February 29, 2024
|
|
Simple undergrad teaching tools
|
|
1
|
693
|
February 27, 2024
|