Multiwfn forum

saeed_E

Member

Registered: 2019-12-21

Posts: 80

My Orca input file is immediately terminated with an error

Dear Tian,

For an XB-bonded complex F-F...NCLi I am going to compute value of CP-IE using extrapolation technique implemented in Orca 5.0. My input file is as follows:

!ExtrapolateEP2(3/4,aug-cc,DLPNO-CCSD(T),TightPNO) tightSCF noautostart miniprint nopop
%pal nprocs 8 end
%maxcore 6000

* xyz 0 1
F 0.00000000 0.00000000 2.74199200
F 0.00000000 0.00000000 1.32939600
C 0.00000000 0.00000000 -2.44411300
N 0.00000000 0.00000000 -1.26322300
Li 0.00000000 0.00000000 -4.37842000
*

$new_job
! ExtrapolateEP2(3/4,aug-cc,DLPNO-CCSD(T),TightPNO) tightSCF noautostart miniprint nopop Pmodel
%pal nprocs 8 end
%maxcore 6000

* xyz 0 1
F 0.00000000 0.00000000 2.74199200
F 0.00000000 0.00000000 1.32939600
C: 0.00000000 0.00000000 -2.44411300
N: 0.00000000 0.00000000 -1.26322300
Li: 0.00000000 0.00000000 -4.37842000
*

$new_job
! ExtrapolateEP2(3/4,aug-cc,DLPNO-CCSD(T),TightPNO) tightSCF noautostart miniprint nopop Pmodel
%pal nprocs 8 end
%maxcore 6000

* xyz 0 1
F: 0.00000000 0.00000000 2.74199200
F: 0.00000000 0.00000000 1.32939600
C 0.00000000 0.00000000 -2.44411300
N 0.00000000 0.00000000 -1.26322300
Li 0.00000000 0.00000000 -4.37842000
*

Unfortunately, this input file is immediately terminated returning an error message as "There are no AuxJ basis functions on atom number 4 (Li)". I know this problem is resolved using "def2" series instead of "aug-cc-" ones but I insist using the "aug-cc" basis sets. Please, if possible, let me know how I can resolve this problem. I would be much grateful if you explicitly insert your resolving command(s)/keyword(s) in an appropriate place within my input file.

In advance, many thanks for your kind attention.

Sincerely,
Saeed

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: My Orca input file is immediately terminated with an error

Dear Saeed,

It seems that there is no direct way to solve this problem. You have to perform extrapolation by manually calculating single point energies at different basis set, and in each calculation, you can use "autoaux" keyword to automatically generate auxiliary basis set for present basis set.

Best regards,

Tian

saeed_E

Member

Registered: 2019-12-21

Posts: 80

Re: My Orca input file is immediately terminated with an error

Dear Tian,
Thank you very very much.

Sincerely yours,
Saeed

saeed_E

Member

Registered: 2019-12-21

Posts: 80

Re: My Orca input file is immediately terminated with an error

Dear Tian,
Thank you very very much.

Sincerely yours,
Saeed