|
def2-TZVP beyond Rb (example: iodine atom)
|
|
1
|
1071
|
July 11, 2024
|
|
Extract intermediate steps for optimized structure
|
|
2
|
516
|
July 9, 2024
|
|
Energy difference between built-in MBE code and direct QM calculation
|
|
3
|
463
|
July 8, 2024
|
|
Frequency calculation using Zeroed out hessian technique
|
|
3
|
472
|
July 7, 2024
|
|
Segmentation fault in State specific PCM/TDDFT
|
|
3
|
484
|
July 6, 2024
|
|
EFP related query
|
|
1
|
321
|
July 4, 2024
|
|
Amplitude of molecular orbitals
|
|
2
|
558
|
July 3, 2024
|
|
Read in hessian for irc jobs
|
|
3
|
436
|
June 28, 2024
|
|
Quasiclassical MD
|
|
6
|
519
|
June 27, 2024
|
|
ASCI+PT2 Problem
|
|
6
|
552
|
June 23, 2024
|
|
Population analysis of HF & CCSD
|
|
5
|
547
|
June 22, 2024
|
|
FileMan error: End of file reached prematurely reading (3493248) bytes in file FILE_KPORB
|
|
11
|
729
|
June 22, 2024
|
|
Timings for fno
|
|
3
|
501
|
June 21, 2024
|
|
EFP-EFP polarization damping result in polarization blow-up
|
|
4
|
483
|
June 20, 2024
|
|
SSinAO exceeds the full AO span, which should be impossible
|
|
5
|
473
|
June 18, 2024
|
|
Feature Request: Restarting/Specifying Initial Time Step for AIMD Jobs
|
|
1
|
667
|
June 17, 2024
|
|
SCF Convergence Tips for High-Energy BOMD Jobs?
|
|
3
|
1257
|
June 15, 2024
|
|
Diabatic coupling constant using fragment charge difference method
|
|
3
|
571
|
June 14, 2024
|
|
Problem with ROKS geometry optimization
|
|
4
|
602
|
June 14, 2024
|
|
IRC in Z-matrix coordinates
|
|
1
|
473
|
June 11, 2024
|
|
Calculation of circular dichroism (CD)
|
|
1
|
519
|
June 9, 2024
|
|
RAS-2SF calculations for different states
|
|
4
|
671
|
June 7, 2024
|
|
The combination of Non-Local Correlation with other functionals
|
|
5
|
520
|
June 7, 2024
|
|
Plotting electrostatic potentials
|
|
8
|
1654
|
June 6, 2024
|
|
Calculating Intramolecular interactions
|
|
3
|
506
|
June 1, 2024
|
|
How to compute SOC between reference and SF states with SF-TDDFT?
|
|
3
|
702
|
June 1, 2024
|
|
CDFT + NCI Plots
|
|
1
|
448
|
May 31, 2024
|
|
G-tensor calcultion
|
|
1
|
454
|
May 28, 2024
|
|
Problematic description in SolventName
|
|
1
|
456
|
May 26, 2024
|
|
Scf convergence issue
|
|
9
|
2071
|
May 27, 2024
|