Re: I just need a few basis functions more...

Posted by Roland Lindh on February 12, 2003 at 18:57:07:

In Reply to: Re: I just need a few basis functions more... posted by jellby on February 12, 2003 at 18:09:41:

The limit of 302 in the code is not a software limit that can be changed. The packing of four indicies in an 32-bit integer limits the basis set to 302. If a larger limit is set the results might be wrong and the code might fail. So do not change the limit. If you want do to conventional calculations with larger basis sets use a 64-bit machine.

Follow Ups:

• Re: I just need a few basis functions more... jellby 19:15:31 2/12/03 (2)
  • Re: I just need a few basis functions more... Valera Veryazov 21:41:20 2/12/03 (0) 130.235.60.229
  • Re: I just need a few basis functions more... Roland Lindh 19:37:59 2/12/03 (0) 128.97.139.233

Post a Followup

Name:
E-Mail:

Subject:

Comments:
: The limit of 302 in the code is not a software limit that can be changed. The packing of four indicies in an 32-bit integer limits the basis set to 302. If a larger limit is set the results might be wrong and the code might fail. So do not change the limit. If you want do to conventional calculations with larger basis sets use a 64-bit machine.