× If you have problems during the execution of MRCC, please attach the output with an adequate description of your case as well as the followings:
  • the way mrcc was invoked
  • the way build.mrcc was invoked
  • the output of build.mrcc
  • compiler version (for example: ifort -V, gfortran -v)
  • blas/lapack versions
  • as well as gcc and glibc versions

This information really helps us during troubleshooting :)

ghost atoms for cartesian coordinates

More
7 years 4 months ago - 7 years 4 months ago #1 by Amora
Hello,

I'm running the following input file for O2 dimer (quintet state) with midbond functions (MRCC standalone):
# CCSD(T) calculation for the O2 dimer with aug-cc-pVDZ basis, with ghost He atom
basis=aug-cc-pVDZ
calc=CCSD(T)
scftype=ROHF
mult=5
mem=1500MB
symm=0

unit=bohr
geom=xyz
5

O 0.991599087 0.000000000 -2.177500000
O -0.991599087 0.000000000 -3.322500000
O 0.991599087 0.000000000 3.322500000
O -0.991599087 0.000000000 2.177500000
He 0.00000 0.00000 0.0000

ghost=serialno
5

But it gives the following

File Attachment:

File Name: O2.zip
File Size:3 KB
:
Cartesian coordinates [bohr] Atomic mass [AMU] Z
1 O 0.99159909 0.00000000 -2.17750000 15.994915 8
2 O -0.99159909 0.00000000 -3.32250000 15.994915 8
3 O 0.99159909 0.00000000 3.32250000 15.994915 8
4 O -0.99159909 0.00000000 2.17750000 15.994915 8
5 He 0.00000000 0.00000000 0.00000000 0.000000 0

This molecule is an asymmetric top.
This molecule is planar.

Point group: D2h
Computational point group: C1

Cartesian coordinates in standard orientation [bohr]
1 O NaN NaN 0.00000000
2 O NaN NaN 0.00000000
3 O NaN NaN 0.00000000
4 O NaN NaN 0.00000000
5 He NaN NaN 0.00000000

Nuclear repulsion energy [au]: NaN

What is wrong with my input? The test job for HF dimer is working fine, but there Z-matrix is used.

And I have one more question: is it possible to do ROHF/UCCSD(T) calculations with MRCC?
I would be appreciated for help.

best regards, Yulia
Attachments:
Last edit: 7 years 4 months ago by Amora.
The following user(s) said Thank You: kallay

Please Log in or Create an account to join the conversation.

More
7 years 4 months ago #3 by kallay
Thank you very much for reporting this bug. It has been fixed and a new version is available.

If you run a CCSD(T) calculation with ROHF reference, an ROHF-UCCSD(T) calculation is performed by default.

Mihaly Kallay

Best regards,
Mihaly Kallay

Please Log in or Create an account to join the conversation.

More
7 years 4 months ago #4 by Amora
Thank you very much!

Please Log in or Create an account to join the conversation.

Time to create page: 0.046 seconds
Powered by Kunena Forum