[molpro-user] Saving and reading CCSD densities - what goes wrong?

[Ewa Pastorczak]

Thank you!

I didn’t realize that the densities are not computed by default.

Best,

Ewa
Wiadomość napisana przez Tatiana Korona <tania at tiger.chem.uw.edu.pl> w dniu 30 mar 2017, o godz. 14:16:

> Dear Ewa,
> 
> You should explicitly ask Molpro to calculate densities (since it is twice as expensive as a calculation of energy only). Since you are using molpro2010, you should use
> 
> {ccsd;core,0
> expec,relax,dmz
> dm,REKORD_NUMBER
> }
> 
> You can also look at http://tiger.chem.uw.edu.pl/staff/tania/scripts/index.html for more examples.
> 
> Best wishes,
> 
> Tatiana
> 
> On Wed, 29 Mar 2017, Ewa Pastorczak wrote:
> 
>> Dear users,
>> 
>> I am trying to print out the  difference between the densities of a dimer and of monomers.
>> My input:
>> 
>> 
>> gthresh,energy=1.d-10,orbital=1E-10,grid=1.d-10
>> 
>> basis=avdz
>> 
>> geometry={
>> 8
>> H4-H4 chain
>> H1       0.0     0.0000000000000     0.0000000000000
>> H2       0.95252     0.0000000000000     0.0000000000000
>> H3       1.90504     0.0000000000000     0.0000000000000
>> H4       2.85756     0.0000000000000     0.0000000000000
>> H5       0.47626     2.64165     0.0000000000000
>> H6       1.42878     2.64165      0.0000000000000
>> H7       2.38130     2.64165      0.0000000000000
>> H8       3.33382     2.64165     0.0000000000000
>> }
>> 
>> hf
>> {ccsd;core,0;save,density=5051.2}
>> dummy,h1,h2,h3,h4;
>> hf
>> {ccsd;core,0;save,density=5052.2}
>> dummy,h5,h6,h7,h8;
>> hf
>> {ccsd;core,0;save,density=5053.2}
>> 
>> {matrop
>> load,ddimer,DEN,5051.2
>> load,dA,DEN,5052.2
>> load,dB,DEN,5053.2
>> add,dsum,dA,1,dB
>> add,ddiff,ddimer,-1,dsum
>> save,ddiff,2310.2
>> }
>> 
>> {CUBE,1.8_4.992_ccsd.cube;DENSITY,2310.2}
>> 
>> 
>> produces an error in MATROP:
>> 
>> ?DUMP RECORD    5051.2 NOT FOUND
>> 
>> GLOBAL ERROR fehler on processor   0
>> 
>> 
>> I tried renaming the records,  but it didn’t help. I also  tried saving the density matrix ({ccsd;core,0;dm,5051.2}) with the same result. I am using Molpro2010 compiled with Gfortran.
>> I’ll be grateful for pointing out what I’m doing wrong.
>> 
>> 
>> 
>> Best,
>> 
>> Ewa Pastorczak
>> 
>> 
>> ---
>> Politechnika Łódzka
>> Lodz University of Technology
>> 
>> Treść tej wiadomości zawiera informacje przeznaczone tylko dla adresata.
>> Jeżeli nie jesteście Państwo jej adresatem, bądź otrzymaliście ją przez pomyłkę
>> prosimy o powiadomienie o tym nadawcy oraz trwałe jej usunięcie.
>> 
>> This email contains information intended solely for the use of the individual to whom it is addressed.
>> If you are not the intended recipient or if you have received this message in error,
>> please notify the sender and delete it from your system.
>> 
>> 
> 
> Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
> Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND

 

--- 
Politechnika Łódzka 
Lodz University of Technology 

Treść tej wiadomości zawiera informacje przeznaczone tylko dla adresata. 
Jeżeli nie jesteście Państwo jej adresatem, bądź otrzymaliście ją przez pomyłkę 
prosimy o powiadomienie o tym nadawcy oraz trwałe jej usunięcie. 

This email contains information intended solely for the use of the individual to whom it is addressed. 
If you are not the intended recipient or if you have received this message in error, 
please notify the sender and delete it from your system.