Questions tagged [fcidump]

The tag has no usage guidance.

Filter by
Sorted by
Tagged with
7
votes
2answers
133 views

What do the indices mean in an FCIDUMP file?

I generated an FCIDUMP file, which is copied below ...
5
votes
2answers
56 views

For software that does not support FCIDUMP format, what format is used and how can we get the software to interact with FCIDUMP integrals?

Complementary to this question: How do the various programs read or write integrals in FCIDUMP format? which attempts to list all electronic structure packages that support the ...
6
votes
0answers
74 views

How do the various programs read or write integrals in FCIDUMP format?

The FCIDUMP format was created by Peter Knowles and Nick Handy circa 1989 and now allows many electronic structure software packages to interact with each other. ...
16
votes
1answer
151 views

How are one-/two- particle reduced density matrices printed in mainstream programs?

The FCIDUMP format is widely used for the communication of one- and two- body integrals. I wonder what formats are used for 1-/2-RDMs, which are important in many basis rotation or compression tasks. ...