LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-24 13:23:41 +01:00
Code Issues Releases Wiki Activity

HF convergence

Browse Source
This commit is contained in:
Anthony Scemama 2018-10-30 18:14:22 +01:00
parent b40e50a4a5
commit 1956469e59
1 changed files with 1 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/Hartree_Fock/Roothaan_Hall_SCF.irp.f
View File

@ -108,7 +108,7 @@ END_DOC
TOUCH mo_coef level_shift
Delta_Energy_SCF = HF_energy - energy_SCF_previous
energy_SCF = HF_energy
if (level_shift-level_shift_save > 20.d0) exit
if (level_shift-level_shift_save > 200.d0) exit
dim_DIIS=0
enddo
level_shift = level_shift_save