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A quick question about GDIIS optimization algorithm

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Author Post
Member
Registered: Apr 2018
Posts: 1
Hello,
I want to use GDIIS optimization algorithm, not defalut EF.

When I used the keyword "GEOM_OPT_MAX_DIIS -1", I met the error message as below:

----------------------------------------------------

Q-Chem fatal error occurred in module gdiis.F, line 38:
Nonexistent SCF type

----------------------------------------------------

Please tell me how to use GDIIS optimization algorithm.

Thanks in advance.
Administrator
Registered: Oct 2017
Posts: 17
Could you list the full input? A minimal example works for me:


$molecule
0 1
O 0 0 0
H 0 1 0
H 1 0 0
$end

$rem
basis = cc-pvdz
method = b3lyp
job_type = opt
geom_opt_max_diis = -1
$end
« Last edit by pavel on Tue May 22, 2018 4:26 pm. »

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iOpenShell » Q-Chem specific questions » A quick question about GDIIS optimization algorithm