|
SCF and Total energy in Solvation - confusion
|
|
5
|
649
|
June 25, 2023
|
|
Optimize charge
|
|
1
|
498
|
June 24, 2023
|
|
PES using SF-TDDFT
|
|
1
|
442
|
June 24, 2023
|
|
ADC(2) excited energy Davidson not converge
|
|
2
|
476
|
June 22, 2023
|
|
What is the differences between ccman and ccman2?
|
|
8
|
757
|
June 21, 2023
|
|
G-Tensor and Hyperfine results not printing
|
|
3
|
521
|
June 21, 2023
|
|
Geometery optimization problem at SF-TDDFT
|
|
1
|
441
|
June 20, 2023
|
|
Qchem fatal error when calculating NMR
|
|
6
|
596
|
June 20, 2023
|
|
Simulation of emission spectra
|
|
5
|
2416
|
June 19, 2023
|
|
How to get vertical excitation energy S0 to S1 using SF-TDDFT?
|
|
5
|
1260
|
June 18, 2023
|
|
Visualizing output containing ghost atoms
|
|
5
|
788
|
June 13, 2023
|
|
How to account for Spin Contamination
|
|
2
|
675
|
June 13, 2023
|
|
Error in NAC calculation "Not enough PEs in MemFok"
|
|
3
|
586
|
June 13, 2023
|
|
Read Archive file
|
|
2
|
644
|
June 6, 2023
|
|
Is SOC calculation running in parallel or serial?
|
|
1
|
614
|
June 6, 2023
|
|
FED calculation on RAS-SF
|
|
0
|
492
|
June 4, 2023
|
|
ADC(2) calculation error
|
|
2
|
504
|
June 3, 2023
|
|
SOC calculation on EOM-CCSD
|
|
4
|
611
|
June 3, 2023
|
|
Spin-flip CI input and EOM-SF irrep
|
|
1
|
685
|
June 3, 2023
|
|
Constraints as relations between values
|
|
1
|
380
|
June 2, 2023
|
|
Raman Spectra Specific orientation
|
|
3
|
675
|
June 1, 2023
|
|
Error on out-of-memory handler
|
|
5
|
1502
|
May 31, 2023
|
|
Memory usage with DFT opt + Solvation
|
|
16
|
1003
|
May 28, 2023
|
|
RAS_FRAG_SETS Usage
|
|
5
|
1216
|
May 27, 2023
|
|
Webinar 48 by Diptarka Hait: OO-DFT for Core-level Excitations and Applications to Molecular Symmetry Breaking
|
|
0
|
525
|
May 25, 2023
|
|
Imaginary RPA root detected
|
|
3
|
1033
|
May 24, 2023
|
|
User defined basis set (gen, $basis)
|
|
1
|
528
|
May 24, 2023
|
|
Modeling antiferromagnetic coupling in QChem
|
|
3
|
541
|
May 23, 2023
|
|
Optimization using gen basis set failing before SCF calculation
|
|
6
|
516
|
May 22, 2023
|
|
Constructing CHARMM input for QM/MM
|
|
3
|
789
|
May 19, 2023
|