|
HOMO-LUMO in SF-TDDFT method
|
|
7
|
2066
|
August 20, 2024
|
|
Iqmol 3 (latest version)
|
|
2
|
2235
|
August 12, 2024
|
|
How to fix this problem?
|
|
1
|
1090
|
July 15, 2024
|
|
How fix the message " illegal primitive type " when open wfn file using AIM2000
|
|
3
|
1009
|
June 27, 2024
|
|
Global density dependent (GDD) tuning procedure
|
|
3
|
1199
|
April 17, 2024
|
|
Finding Max and Min values of avg local ionisation energy from a cube file
|
|
1
|
863
|
April 2, 2024
|
|
How to run DEA-CCSD calculations
|
|
5
|
1202
|
March 28, 2024
|
|
Screened range separation hybrid
|
|
4
|
1270
|
March 28, 2024
|
|
LR-PCM for TDDFT
|
|
2
|
933
|
March 24, 2024
|
|
How can I define BASIS2 for metal atoms?
|
|
3
|
1110
|
March 6, 2024
|
|
Dyson orbital of pyrazine
|
|
6
|
1406
|
March 5, 2024
|
|
Running calculations with PyQChem
|
|
1
|
976
|
February 23, 2024
|
|
Slurm Module Instalation
|
|
1
|
830
|
January 10, 2024
|
|
Latest IQmol from GitHub refuses to compile
|
|
5
|
2146
|
January 6, 2024
|
|
QC_MD VIBRATIONAL spectra
|
|
1
|
866
|
December 21, 2023
|
|
How to troubleshoot artifical negative frequencies
|
|
5
|
2356
|
November 20, 2023
|
|
For two identical atoms, how to use an all electron basis set for one atom and a pseudopotential(ECP) for the other atom
|
|
1
|
1240
|
November 13, 2023
|
|
Feeding ezDyson with DFT orbitals
|
|
0
|
757
|
November 6, 2023
|
|
Printing specific COVPs
|
|
2
|
1036
|
October 6, 2023
|
|
Problem with output
|
|
1
|
778
|
October 5, 2023
|
|
Multiprocessor, gpu and iqmol
|
|
3
|
1001
|
August 28, 2023
|
|
Parallel Q-Chem Jobs
|
|
2
|
1128
|
August 23, 2023
|
|
Error in Q-Chem run part 1
|
|
4
|
1143
|
July 31, 2023
|
|
Hardware for running Q-Chem
|
|
0
|
733
|
July 25, 2023
|
|
How to do the vibrational emission spectrum ？
|
|
1
|
851
|
July 22, 2023
|
|
Error in EOM-EE-CCSD and EOM-EE-CC(2,3) calculation
|
|
8
|
1622
|
July 17, 2023
|
|
How to get oscillator strength from CC2 calculation by set CC_STATE_TO_OPT?
|
|
1
|
1409
|
July 6, 2023
|
|
SCF failed to converge in CDFT
|
|
3
|
1770
|
July 6, 2023
|
|
Optimize charge
|
|
1
|
751
|
June 24, 2023
|
|
Visualizing output containing ghost atoms
|
|
5
|
1285
|
June 13, 2023
|