|
Symmetry change at frequency calculations
|
|
6
|
1605
|
December 6, 2022
|
|
Question about branching plane updating algorithm
|
|
0
|
760
|
December 3, 2022
|
|
Ordering of ASCI coefficients
|
|
0
|
688
|
December 1, 2022
|
|
File name length problem?
|
|
1
|
994
|
November 30, 2022
|
|
NMR calculation for only 1 type of atom
|
|
5
|
1065
|
November 30, 2022
|
|
Core dumped in q-chem run
|
|
4
|
1987
|
November 29, 2022
|
|
Problem running Q-Chem: Key 'hf/nossa' is not known
|
|
3
|
906
|
November 28, 2022
|
|
Computational effort for solvent models
|
|
3
|
868
|
November 26, 2022
|
|
Splitting position is out of bounds
|
|
3
|
813
|
November 26, 2022
|
|
The calculation of Biradical with mix of HOMO and LUMO
|
|
1
|
1126
|
November 23, 2022
|
|
CMIRS / ISOSVP unexpected behavior
|
|
6
|
1416
|
November 22, 2022
|
|
Dispersion for Hartree Fock
|
|
4
|
1074
|
November 22, 2022
|
|
Having troubles in configuring remote servers for IQmol
|
|
3
|
1498
|
November 21, 2022
|
|
Matching SCF energies in QChem and Gaussian
|
|
2
|
1660
|
November 21, 2022
|
|
States for CDFT-CI
|
|
2
|
1091
|
November 19, 2022
|
|
How to output electrostatic moments?
|
|
3
|
1816
|
November 19, 2022
|
|
Dipole matrix for AO basis
|
|
3
|
2308
|
November 19, 2022
|
|
Large system/ low cost methods for bond breaking
|
|
3
|
765
|
November 18, 2022
|
|
Symmetry of normal modes
|
|
1
|
811
|
November 15, 2022
|
|
Memory And Server Configuration
|
|
0
|
645
|
November 14, 2022
|
|
Frequency Problem
|
|
4
|
984
|
November 12, 2022
|
|
Cannot generate internal coordinates for geometry optimization
|
|
13
|
2242
|
November 10, 2022
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 384:
|
|
2
|
1587
|
November 10, 2022
|
|
Not clear about solvent_data file as an input of SMD model
|
|
5
|
1697
|
November 4, 2022
|
|
Partial geom opt of a linear combination of distances
|
|
5
|
949
|
November 4, 2022
|
|
EOM-EA-CCSD Calculations Being Cut Off
|
|
3
|
1346
|
November 2, 2022
|
|
IRC calculation out file
|
|
2
|
1175
|
October 23, 2022
|
|
Intermolecular interaction energy using midbond functions
|
|
6
|
1096
|
October 23, 2022
|
|
CIS roots changing order during optimization
|
|
3
|
887
|
October 21, 2022
|
|
Restarting PES scan
|
|
2
|
973
|
October 19, 2022
|