xiongyan21 wrote: ↑28 Sep 2019, 04:56
I have tried it using Dalton2016.2, and found the output is slightly different
...
The following one-electron property integrals are calculated as requested:
- overlap integrals
- spatial spin-orbit integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.001198145780
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Time used in ONEDRV is 1.21 seconds
Time used in HUCKEL is 0.49 seconds
Time used in OVERLAP is 0.14 seconds
Time used in POPOVLP is 0.29 seconds
Time used in DIPLEN is 0.17 seconds
Time used in QUADRUP is 0.33 seconds
Time used in KINENE is 0.27 seconds
Time used in SPNORB is 1.54 seconds
Time used in GABGEN is 1.11 seconds
Total CPU time used in HERMIT: 5.55 seconds
Total wall time used in HERMIT: 5.66 seconds
...,
but it seems the calculation can move on although it may me time-consuming
...
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 316 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
1 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -9 1 F 1.06D+03 1.06D+03
K-S energy, electrons, error : -237.788968652152 315.9997450495 -2.55D-04
@ 1 -1992.18063685 2.67D+01 -1.99D+03 80 78
Virial theorem: -V/T = 1.919707
@ MULPOP F _1 -0.59; F _2 -0.59; F _1 -0.47; F _2 -0.47; N _1 -1.09; N _2 -1.09; N _1 1.06; N _2 1.06; N _1 0.35; N _2 0.35;
@ C _1 -0.46; C _2 -0.46; C _1 -0.06; C _2 -0.06; C _1 -0.85; C _2 -0.85; C _1 3.60; C _2 3.60; C _1 -0.91; C _2 -0.91;
@ C _1 1.84; C _2 1.84; C _1 1.22; C _2 1.22; C _1 0.03; C _2 0.03; C _1 0.41; C _2 0.41; C _1 0.76; C _2 0.76;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
...
I have stopped the calculation for now.