|
CDFT-charge calculations:
|
|
5
|
488
|
June 28, 2023
|
|
Error when calculate dimer states
|
|
3
|
540
|
June 28, 2023
|
|
Facing problem in spin contamination
|
|
3
|
686
|
June 28, 2023
|
|
Excited state method to reach conical intersection
|
|
5
|
642
|
June 28, 2023
|
|
SCF and Total energy in Solvation - confusion
|
|
5
|
576
|
June 25, 2023
|
|
Optimize charge
|
|
1
|
452
|
June 24, 2023
|
|
PES using SF-TDDFT
|
|
1
|
391
|
June 24, 2023
|
|
ADC(2) excited energy Davidson not converge
|
|
2
|
425
|
June 22, 2023
|
|
What is the differences between ccman and ccman2?
|
|
8
|
641
|
June 21, 2023
|
|
G-Tensor and Hyperfine results not printing
|
|
3
|
481
|
June 21, 2023
|
|
Geometery optimization problem at SF-TDDFT
|
|
1
|
381
|
June 20, 2023
|
|
Qchem fatal error when calculating NMR
|
|
6
|
525
|
June 20, 2023
|
|
Simulation of emission spectra
|
|
5
|
2131
|
June 19, 2023
|
|
How to get vertical excitation energy S0 to S1 using SF-TDDFT?
|
|
5
|
1066
|
June 18, 2023
|
|
Visualizing output containing ghost atoms
|
|
5
|
677
|
June 13, 2023
|
|
How to account for Spin Contamination
|
|
2
|
609
|
June 13, 2023
|
|
Error in NAC calculation "Not enough PEs in MemFok"
|
|
3
|
533
|
June 13, 2023
|
|
Read Archive file
|
|
2
|
562
|
June 6, 2023
|
|
Is SOC calculation running in parallel or serial?
|
|
1
|
574
|
June 6, 2023
|
|
FED calculation on RAS-SF
|
|
0
|
446
|
June 4, 2023
|
|
ADC(2) calculation error
|
|
2
|
466
|
June 3, 2023
|
|
SOC calculation on EOM-CCSD
|
|
4
|
557
|
June 3, 2023
|
|
Spin-flip CI input and EOM-SF irrep
|
|
1
|
645
|
June 3, 2023
|
|
Constraints as relations between values
|
|
1
|
338
|
June 2, 2023
|
|
Raman Spectra Specific orientation
|
|
3
|
584
|
June 1, 2023
|
|
Error on out-of-memory handler
|
|
5
|
1280
|
May 31, 2023
|
|
Memory usage with DFT opt + Solvation
|
|
16
|
846
|
May 28, 2023
|
|
RAS_FRAG_SETS Usage
|
|
5
|
1162
|
May 27, 2023
|
|
Webinar 48 by Diptarka Hait: OO-DFT for Core-level Excitations and Applications to Molecular Symmetry Breaking
|
|
0
|
472
|
May 25, 2023
|
|
Imaginary RPA root detected
|
|
3
|
914
|
May 24, 2023
|