Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

INTERNAL ERROR IN <expand_op_bch> #2

Open
binghuang2018 opened this issue Nov 9, 2022 · 0 comments
Open

INTERNAL ERROR IN <expand_op_bch> #2

binghuang2018 opened this issue Nov 9, 2022 · 0 comments

Comments

@binghuang2018
Copy link

binghuang2018 commented Nov 9, 2022

Hi,

while running ccsdtq calculations for the NH radical with core electrons correlated, I encountered this error message as displayed in the output file ccsdtq.out:

INTERNAL ERROR IN <expand_op_bch>: currently, only pure EX/DX operators allowed
And here is the input file for generating FCIDUMP

memory,150,m
basis=vtz
geometry={n;h,n,1.97}
{hf;wf,sym=4,spin=2}
{multi;occ,4,1,1,;closed,2,,,}
{fci,dump=FCIDUMP;core,0,0,0,0}
---

and the ccsdtq.inp file

 general
  memmax=1200000000
 orb_space
   shell type=frozen,def=(0,0,0,0)
 method
  CC maxexc=4
 calculate
  solve non_linear method=diis,maxiter=50,conv=1d-6,maxsub=8
  routes auto_opt=T

and the command I used to run gecco is:
gecco.x -m -l ccsdtq.log ccsdtq.inp > ccsdtq.out &

Any idea?

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant