error using long name of functional as a variable

[Irikura, Karl K. Dr. (Fed)]

Dear Molpro experts,

 

I figured out that the functional names from LibXC must be prefixed with “XC_”.  Otherwise I get errors like this:

Unknown parameter HYB_GGA_XC_CAM_B3LYP for set HFOPT:LOCAL:DFUNC:KSOPT:CFIT

 

But I just encountered this error:

ERROR IN GETS: STRING XC_HYB_GGA_XC_CAM_B3LYP LONGER THAN  20 BYTES

and again:

ERROR IN GETS: STRING XC_HYB_GGA_XC_WB97X_V LONGER THAN   8 BYTES

 

Is my syntax wrong?  This testing is on Microsoft Windows (Molpro 2021.2).  But I reproduced the error on a machine running Ubuntu 18.04 LTS (installed as binaries).  The input file is below.  With a short name, like ‘B3LYP’, there is no problem.  If I use the long name directly, instead of the variable FN, there is no problem.  But I would like to loop over different functionals.

 

Thanks for any tips,

Karl

 

***,HOCl test long DFT name

 

memory,1,G;

 

angstrom;

geometry={

O

H 1 oh

Cl 1 ocl 2 a

}

 

oh=1.

ocl=1.7

a=103.

 

basis=def2-tzvp

 

FN='XC_HYB_GGA_XC_CAM_B3LYP'

 

df-ks,$FN

optg

 

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

Dr. Karl K. Irikura

National Institute of Standards and Technology

100 Bureau Drive, mail stop 8320

Gaithersburg, MD 20899-8320  USA

voice:  301-975-2510   fax:  301-975-3670

email:  karl.i...@nist.gov

http://www.nist.gov/mml/csd/informatics_research/index.cfm

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

 

[andreas...@gmail.com]

Dear Dr. Irikura,

thank you for reporting this bug. The error message is not even from the

SCF program but is printed by the integral program where a character variable

is limited to 8 bytes (the reason why it parses the df-ks line is not clear to me?).

I am going to fix this (plus another fixed-length character variable in the DFT program

which also needs to be changed for running your input file) and we will make

a backport for the release version.

Best wishes,

Andreas

[Karl Irikura]

Hi again,

I just encountered a similar problem (version 2025.3):

 ERROR IN GETS: STRING AUG-CC-PWCVTZ-DK3 LONGER THAN  16 BYTES

Here is a minimal input file to reproduce the problem:

set,dkho=101
angstrom
geometry={Pb; O 1 1.92}
$BAS1 = aug-cc-pwCVTZ-DK3
$BAS2 = aug-cc-pwCVTZ-X2C
basis={default=$BAS1;O=$BAS2}
{rhf;wf,spin=0,sym=1}
I'm using this kind of specification inside a loop over basis sets. ($bas1 and $bas2 assigned to array elements, which works better than using the array elements directly in the basis block.) 

The conventional specification works fine:

basis={default=aug-cc-pwCVTZ-DK3;O=aug-cc-pwCVTZ-X2C}

I'd be grateful for any workarounds, because the looping feature is very convenient. 

Thanks and best regards,

Karl