|
Parellel execution of SGM-QLS calculations
|
|
0
|
846
|
March 28, 2023
|
|
Choosing EOM reference SCF states
|
|
7
|
1513
|
March 24, 2023
|
|
Symmetry assignment of spin-flip states in EOM
|
|
3
|
1036
|
March 24, 2023
|
|
Solvent optimization using NoneqGrad
|
|
1
|
804
|
March 23, 2023
|
|
Using IQmol with Qchem server for education
|
|
1
|
869
|
March 23, 2023
|
|
Irc set? rpath?
|
|
1
|
931
|
March 20, 2023
|
|
DFT analytic frequency calculation with CPCM fails
|
|
3
|
1352
|
March 18, 2023
|
|
G-CDS energies for O calculations using SMD
|
|
3
|
1203
|
March 18, 2023
|
|
Best way to copy opt geomety to other job
|
|
1
|
995
|
March 18, 2023
|
|
Fixed atom and PES
|
|
1
|
804
|
March 18, 2023
|
|
Mecp point calculation
|
|
0
|
665
|
March 16, 2023
|
|
Locating transition structures using free energy
|
|
1
|
776
|
March 15, 2023
|
|
Questions regarding libwfa job control
|
|
10
|
1674
|
March 15, 2023
|
|
Q-Chem License Query
|
|
1
|
716
|
March 9, 2023
|
|
How to obtain mass-weighted coordinate
|
|
2
|
1725
|
March 6, 2023
|
|
How to print the symmetry of molecular orbitals In the output file?
|
|
1
|
1076
|
March 4, 2023
|
|
Q-Chem fatal error occurred in module progman/main.C, line 185:
|
|
1
|
1016
|
March 4, 2023
|
|
Using solvent in the Freezing String Method
|
|
8
|
1208
|
March 1, 2023
|
|
Creating electrostatic potential with external charge
|
|
1
|
755
|
February 23, 2023
|
|
V5.4 - TDDFT triggered without being called for vacuum and pcm freq calcs
|
|
5
|
1045
|
February 23, 2023
|
|
Changing the order of atoms
|
|
1
|
1365
|
February 23, 2023
|
|
Scan and bend constraint
|
|
1
|
980
|
February 23, 2023
|
|
Trying to evaluate performance of SOC calculations in TD-DFT methods
|
|
3
|
3764
|
February 23, 2023
|
|
MOs for a doublet system using Restricted open-shell
|
|
1
|
1502
|
February 23, 2023
|
|
Question for Standard nuclear orientation
|
|
4
|
1033
|
February 22, 2023
|
|
Cannot find IQmol support
|
|
4
|
1427
|
February 21, 2023
|
|
Broken link in the webinar
|
|
0
|
677
|
February 17, 2023
|
|
How to obtain rpath
|
|
4
|
1142
|
February 17, 2023
|
|
How to mix calculation methods for a big sized systems??
|
|
3
|
1136
|
February 16, 2023
|
|
Possible error in the manual
|
|
3
|
761
|
February 16, 2023
|