|
Proton transfer in a Donor-Acceptor system
|
|
1
|
388
|
April 30, 2024
|
|
Spin-Orbit coupling with SF-TDDFT
|
|
6
|
711
|
April 30, 2024
|
|
Binding Energy Calculation Using CCSD(T) and EOM-CCSD
|
|
4
|
749
|
April 29, 2024
|
|
Wrong scf solution in the presence of effective fragments
|
|
13
|
650
|
April 28, 2024
|
|
CPSCF failed to converge
|
|
2
|
490
|
April 25, 2024
|
|
Unexpected ROKS difference density
|
|
13
|
931
|
April 25, 2024
|
|
wB97M-V for excited states
|
|
4
|
446
|
April 23, 2024
|
|
SAPT calculation error
|
|
4
|
436
|
April 23, 2024
|
|
Cuda_error_out_of_memory
|
|
9
|
616
|
April 23, 2024
|
|
SCF failed to converge
|
|
7
|
859
|
April 17, 2024
|
|
Keywords for finding the strength value using SF-TDDFT method
|
|
7
|
697
|
April 17, 2024
|
|
Optimization energies in IQmol
|
|
2
|
366
|
April 16, 2024
|
|
Is this too little resources
|
|
3
|
425
|
April 15, 2024
|
|
Qm/mm calculation
|
|
2
|
493
|
April 9, 2024
|
|
Potential energy scan with vertical excitations
|
|
1
|
467
|
April 9, 2024
|
|
XDM fails with user defined basis set in $basis
|
|
7
|
743
|
April 8, 2024
|
|
Excited state optimization using qm/mm method
|
|
1
|
423
|
April 6, 2024
|
|
"NAN Convergence criterion met"
|
|
3
|
847
|
April 5, 2024
|
|
Error in RAS-3SF
|
|
0
|
475
|
April 3, 2024
|
|
Nonadiabatic coupling calculations
|
|
2
|
416
|
April 3, 2024
|
|
Increasing threshold for oscillator strength
|
|
1
|
577
|
March 30, 2024
|
|
Query related to CVS_EE_SINGLETS in FC-CVS-EOM-EE-CCSD calculation
|
|
7
|
780
|
March 29, 2024
|
|
IQmol: Bond length & angle information
|
|
2
|
478
|
March 28, 2024
|
|
Errors with Hirshfeld analysis
|
|
10
|
1080
|
March 26, 2024
|
|
Overtones and Combination tones
|
|
4
|
639
|
March 26, 2024
|
|
T1 Diagnostic for Coupled-Cluster method
|
|
6
|
2784
|
March 24, 2024
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376
|
|
4
|
738
|
March 23, 2024
|
|
Gibbs energy calculation
|
|
9
|
2079
|
March 21, 2024
|
|
CCMAN2 Alpha in .fchk file
|
|
0
|
519
|
March 19, 2024
|
|
Unfamiliar error in serial run
|
|
13
|
891
|
March 18, 2024
|