|
Slurm Module Instalation
|
|
1
|
759
|
January 10, 2024
|
|
Latest IQmol from GitHub refuses to compile
|
|
5
|
1951
|
January 6, 2024
|
|
Anharmonic freq
|
|
5
|
869
|
January 5, 2024
|
|
MO Coefficients are different in the output file (out file) and the formatted checkpoint file (fchk)
|
|
14
|
2084
|
January 5, 2024
|
|
FODFT run failure
|
|
2
|
729
|
December 22, 2023
|
|
Optimise in the prescence of an electric field
|
|
2
|
962
|
December 22, 2023
|
|
QC_MD VIBRATIONAL spectra
|
|
1
|
770
|
December 21, 2023
|
|
Dimer system optimization
|
|
1
|
820
|
December 20, 2023
|
|
Generation of NDOs and queries about NTOs
|
|
12
|
1690
|
December 19, 2023
|
|
FileMan error: End of file reached prematurely reading (4593920) bytes in file FILE_MO_COEFS
|
|
6
|
1588
|
December 18, 2023
|
|
Bonded ALMO-EDA for high spin state
|
|
1
|
691
|
December 15, 2023
|
|
CDFT-CI couplings
|
|
1
|
807
|
December 8, 2023
|
|
Meaning of quadrupole field components in $multipole_field
|
|
3
|
1547
|
December 8, 2023
|
|
What is included in the optical rotation tensor?
|
|
0
|
764
|
December 8, 2023
|
|
Facing problem with Imaginary frequency
|
|
4
|
1909
|
November 23, 2023
|
|
Strange errors in batch jobs
|
|
12
|
1164
|
November 22, 2023
|
|
How to troubleshoot artifical negative frequencies
|
|
5
|
1968
|
November 20, 2023
|
|
SMD Solvation Model
|
|
2
|
929
|
November 19, 2023
|
|
Symmetry of EOM-EE(EA)-CCSD
|
|
9
|
3662
|
November 17, 2023
|
|
Comparing EE and EA for EOM-XX-CCSD and open-shell doublets
|
|
18
|
3496
|
November 17, 2023
|
|
Double hybrid density functional for excited state
|
|
2
|
743
|
November 16, 2023
|
|
Negative contribution in RAS-SF wavefunction decomposition
|
|
1
|
671
|
November 2, 2023
|
|
Could not open file for read/write in NewFileMan
|
|
2
|
750
|
November 16, 2023
|
|
Problem with generating cube density files
|
|
7
|
1221
|
November 14, 2023
|
|
MECP between the T2 and T3 states
|
|
1
|
672
|
November 14, 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
|
1133
|
November 13, 2023
|
|
Unreasonable geometry of E-stillbene with DFT
|
|
11
|
1050
|
November 13, 2023
|
|
Convergence fails when calculating integrals of charge transfer between more than two molecules
|
|
7
|
991
|
November 11, 2023
|
|
Errors with jobs run on quaternary basis sets
|
|
3
|
687
|
November 10, 2023
|
|
How to compute Two-photon absorption cross-sections with ADC(2)/ADC(3) methods?
|
|
9
|
2551
|
November 10, 2023
|