|
About the Questions category
|
|
0
|
272
|
July 1, 2020
|
|
File name length problem?
|
|
1
|
11
|
November 30, 2022
|
|
NMR calculation for only 1 type of atom
|
|
5
|
187
|
November 30, 2022
|
|
Anharmonic Partial Hessian Vibrational Analysis
|
|
0
|
15
|
November 29, 2022
|
|
Core dumped in q-chem run
|
|
4
|
28
|
November 29, 2022
|
|
Keyword EXCHANGE is uninitialized in rem vector
|
|
2
|
40
|
November 29, 2022
|
|
Problem running Q-Chem: Key 'hf/nossa' is not known
|
|
3
|
34
|
November 28, 2022
|
|
Computational effort for solvent models
|
|
3
|
38
|
November 26, 2022
|
|
Splitting position is out of bounds
|
|
3
|
81
|
November 26, 2022
|
|
Imaginary RPA root
|
|
1
|
25
|
November 24, 2022
|
|
The calculation of Biradical with mix of HOMO and LUMO
|
|
1
|
31
|
November 23, 2022
|
|
CMIRS / ISOSVP unexpected behavior
|
|
6
|
58
|
November 22, 2022
|
|
Having troubles in configuring remote servers for IQmol
|
|
3
|
56
|
November 21, 2022
|
|
EDA 2 calculation not converging
|
|
3
|
43
|
November 21, 2022
|
|
Matching SCF energies in QChem and Gaussian
|
|
2
|
39
|
November 21, 2022
|
|
How to output electrostatic moments?
|
|
3
|
64
|
November 19, 2022
|
|
Dipole matrix for AO basis
|
|
3
|
62
|
November 19, 2022
|
|
Large system/ low cost methods for bond breaking
|
|
3
|
67
|
November 18, 2022
|
|
Symmetry of normal modes
|
|
1
|
32
|
November 15, 2022
|
|
Memory And Server Configuration
|
|
0
|
33
|
November 14, 2022
|
|
Frequency Problem
|
|
4
|
57
|
November 12, 2022
|
|
Cannot generate internal coordinates for geometry optimization
|
|
13
|
107
|
November 10, 2022
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 384:
|
|
2
|
58
|
November 10, 2022
|
|
"NAN Convergence criterion met"
|
|
1
|
44
|
November 4, 2022
|
|
EOM-EA-CCSD Calculations Being Cut Off
|
|
3
|
47
|
November 2, 2022
|
|
IRC calculation out file
|
|
2
|
66
|
October 23, 2022
|
|
Intermolecular interaction energy using midbond functions
|
|
6
|
68
|
October 23, 2022
|
|
EOM-CCSD NDO outut
|
|
2
|
156
|
October 22, 2022
|
|
CIS roots changing order during optimization
|
|
3
|
74
|
October 21, 2022
|
|
Restarting PES scan
|
|
2
|
55
|
October 19, 2022
|