Molcas Forum

moev96

Member

Registered: 2020-11-02

Posts: 13

Use XYZ Input with Cartesian Gaussian representation

Hello,

I need some help running a calculation with symmetry properties. For later using of the output I need to spefify all the atoms in a specfic order. So I can not mix the order between different atoms in the input file.

Now I want to define e.g. Naphthalene and want to make use of its D2h symmetry. If I define it with the "Native input" I can only insert the ones which are not equal due to symmetry. This could give me problems with my programm which deals with the molcas output.

&GATEWAY
Basis set
 C.cc-pVDZ1
 * C positions  
 C1    -0.0000     0.7055     0.0000 /Angstrom
 *C2    -0.0000    -0.7055     0.0000 /Angstrom
 C3     1.2444     1.3949     0.0000 /Angstrom
 *C4     1.2444    -1.3949     0.0000 /Angstrom
 *C5    -1.2444     1.3949     0.0000 /Angstrom
 *C6    -1.2444    -1.3949     0.0000 /Angstrom
 C7     2.4202     0.7094     0.0000 /Angstrom
 *C8     2.4202    -0.7094     0.0000 /Angstrom
 *C9    -2.4202     0.7094     0.0000 /Angstrom
 *C10   -2.4202    -0.7094     0.0000 /Angstrom
 Cartesian(all)
end of basis

Basis set
 H.cc-pVDZ1
 * H positions
 H3     1.2424     2.4772     0.0000 /Angstrom
 *H4     1.2424    -2.4772     0.0000 /Angstrom
 *H5    -1.2424     2.4772     0.0000 /Angstrom
 *H6    -1.2424    -2.4772     0.0000 /Angstrom
 H7     3.3612     1.2430     0.0000 /Angstrom
 *H8     3.3612    -1.2430     0.0000 /Angstrom
 *H9    -3.3612     1.2430     0.0000 /Angstrom
 *H10   -3.3612    -1.2430     0.0000 /Angstrom
 Cartesian(all)      
end of basis
Symmetry
 XY XZ XYZ

If I switch to the XYZ input format this is working. However here it looks like I cannot make use of the keyword "Cartesian(all)" as possible in the "Native Format". Is there an option to add this one here? I also need the "Cartesian Gaussian representation" for using the output in my calculation.

&GATEWAY
COORD
18

 C1   0.000000  0.716253 0.000000 /Angstrom
 C2   0.000000 -0.716253 0.000000 /Angstrom
 C3   1.241539  1.403577 0.000000 /Angstrom
 C4  -1.241539 -1.403577 0.000000 /Angstrom
 C5  -1.241539  1.403577 0.000000 /Angstrom
 C6   1.241539 -1.403577 0.000000 /Angstrom
 C7   2.432418  0.707325 0.000000 /Angstrom
 C8  -2.432418 -0.707325 0.000000 /Angstrom
 C9  -2.432418  0.707325 0.000000 /Angstrom
 C10  2.432418 -0.707325 0.000000 /Angstrom
 H1   1.240557  2.492735 0.000000 /Angstrom
 H2  -1.240557 -2.492735 0.000000 /Angstrom
 H3  -1.240557  2.492735 0.000000 /Angstrom
 H4   1.240557 -2.492735 0.000000 /Angstrom
 H5   3.377213  1.246082 0.000000 /Angstrom
 H6  -3.377213 -1.246082 0.000000 /Angstrom
 H7  -3.377213  1.246082 0.000000 /Angstrom
 H8   3.377213 -1.246082 0.000000 /Angstrom
 
BASIS
C.cc-pVDZ1, H.cc-pVDZ1

Group
 XY XZ XYZ

I could change my program to make the first option work, but this would take time. Is there a way to combine the two things I want to have (all atoms ordered and cartesian gaussian rep.)?

Many Thanks so far.

Last edited by moev96 (2020-11-02 12:54:55)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Use XYZ Input with Cartesian Gaussian representation

Hmm... Even if you use the XYZ format, Gateway might change the order (in general) because it internally converts to the native format. You can find in the WorkDir a file called "coord.input" that contains the "native" input generated from the "xyz" input. But at least with the latest OpenMolcas I get exactly the same ordering with both your inputs.

Alternatively, since you are apparently defining you own basis set, you could probably add/modify the file basistype.tbl and set the "contraction" type of your basis to SEC instead of SEG or CCC

moev96

Member

Registered: 2020-11-02

Posts: 13

Re: Use XYZ Input with Cartesian Gaussian representation

Great thanks. Then I have to deal with this.

moev96

Member

Registered: 2020-11-02

Posts: 13

Re: Use XYZ Input with Cartesian Gaussian representation

I also need to ask here again. I tried to change the basistype.tbl and changed the type to SEC (also tried SEG, no change) as you recommended in order to use cartesian gaussian basis set. However the logfile only returns spherical functions. How could I fix this?

I added the following line to the basisset.tbl: CC-PVDZ1         SEC   AE_   NRH

Best and thanks,
Marvin

Last edited by moev96 (2021-01-29 14:58:49)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Use XYZ Input with Cartesian Gaussian representation

You must be changing a file in wrong directory (or using an old [Open]Molcas version). Make sure you change the file $MOLCAS/basis_library/basistype.tbl, where the location of $MOLCAS is whatever you are using, and you can see it in the header of your output files.

moev96

Member

Registered: 2020-11-02

Posts: 13

Re: Use XYZ Input with Cartesian Gaussian representation

Thanks for your answer.
I am using molcas Version 8.4 patch level 05
I looked in the log file to check if I change the file in the right directory. However nothing is changing in the calculations.

Moreover if I define my own basisset folder and do not add a basistype.tbl file, molcas also recognizes that this file is missing. If I than add this file with the same option for the basis set this warning dissapears. But with both methods nothing changes and molcas still uses spherical basis set.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Use XYZ Input with Cartesian Gaussian representation

Setting SEC in basistype.tbl is only supported in recent OpenMolcas versions, as far as I know.

moev96

Member

Registered: 2020-11-02

Posts: 13

Re: Use XYZ Input with Cartesian Gaussian representation

Ok thank you. For me it looks like molcas just ignores what I define in the basistype file.