|
How to run DEA-CCSD calculations
|
|
5
|
825
|
March 28, 2024
|
|
Screened range separation hybrid
|
|
4
|
808
|
March 28, 2024
|
|
LR-PCM for TDDFT
|
|
2
|
646
|
March 24, 2024
|
|
How can I define BASIS2 for metal atoms?
|
|
3
|
703
|
March 6, 2024
|
|
Dyson orbital of pyrazine
|
|
6
|
980
|
March 5, 2024
|
|
Running calculations with PyQChem
|
|
1
|
643
|
February 23, 2024
|
|
Slurm Module Instalation
|
|
1
|
594
|
January 10, 2024
|
|
Latest IQmol from GitHub refuses to compile
|
|
5
|
1373
|
January 6, 2024
|
|
QC_MD VIBRATIONAL spectra
|
|
1
|
597
|
December 21, 2023
|
|
How to troubleshoot artifical negative frequencies
|
|
5
|
1383
|
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
|
893
|
November 13, 2023
|
|
Feeding ezDyson with DFT orbitals
|
|
0
|
554
|
November 6, 2023
|
|
Printing specific COVPs
|
|
2
|
731
|
October 6, 2023
|
|
Problem with output
|
|
1
|
548
|
October 5, 2023
|
|
Multiprocessor, gpu and iqmol
|
|
3
|
722
|
August 28, 2023
|
|
Parallel Q-Chem Jobs
|
|
2
|
810
|
August 23, 2023
|
|
Error in Q-Chem run part 1
|
|
4
|
794
|
July 31, 2023
|
|
Hardware for running Q-Chem
|
|
0
|
526
|
July 25, 2023
|
|
How to do the vibrational emission spectrum ？
|
|
1
|
629
|
July 22, 2023
|
|
Error in EOM-EE-CCSD and EOM-EE-CC(2,3) calculation
|
|
8
|
1031
|
July 17, 2023
|
|
How to get oscillator strength from CC2 calculation by set CC_STATE_TO_OPT?
|
|
1
|
1054
|
July 6, 2023
|
|
SCF failed to converge in CDFT
|
|
3
|
1283
|
July 6, 2023
|
|
Optimize charge
|
|
1
|
547
|
June 24, 2023
|
|
Visualizing output containing ghost atoms
|
|
5
|
892
|
June 13, 2023
|
|
How to account for Spin Contamination
|
|
2
|
770
|
June 13, 2023
|
|
Read Archive file
|
|
2
|
743
|
June 6, 2023
|
|
Constructing CHARMM input for QM/MM
|
|
3
|
857
|
May 19, 2023
|
|
How to get oscillator strength EOM-CCSD
|
|
5
|
1209
|
May 4, 2023
|
|
Irc set? rpath?
|
|
1
|
655
|
March 20, 2023
|
|
Best way to copy opt geomety to other job
|
|
1
|
693
|
March 18, 2023
|