The CASINO forum

Dear Dr. Mike Towler I have a question about considering mass polarization in relativistic correction. 1) Is it possible to define a special isotope for more than one element? for example H and Li in LiH molecule? 2) Casino manual page 173-174: "If there is just one nucleus present then all fin...

Dear All I generate a WFN for anionic form of Lithium with MCSCF(4,9) mathod. the number of determinants are about 400. I got the following error: ##################################### ERROR : READ_TOKENS Too many tokens supplied. Please increase the mdet_max_mods parameter in mdet.f90. CASINO inter...

Dear Katharina Doblhoff

Thanks so much for the comments. In fact this version of the Gamess has been given by Albert DeFusco.
Also, the Gaussian does not print more than 50 determinants.

Dear All I have computed the anionic form of the Lithium atom by MCSCF with 4 electron and 9 orbitals by the Gamess package. However, there is an error about the basis set. I could not find similar problem in the previous topics. I pasted the input file of the gamess and the last line of the CASINO ...

Dear Ryan_Hunt Thanks for your help. unfortunately this did not work for my problem. [s.nasiri@chemcluster gamess]$ dos2unix getdet dos2unix: converting file getdet to UNIX format ... [s.nasiri@chemcluster gamess]$ cd MCSCF_demo/MCSCF/MCSCF [s.nasiri@chemcluster MCSCF]$ ls gamess.data gwfn.data mcsc...

Dear users, I want to use "getdet" script to convert example MCSCF wave function which is calculated by gamess code. However, I could not run this command. Happy new year and Thanks in advance. ================================================================================================...

Dear Katharina

I could not convert wfn to CASINO file. Can I have your converter?

any suggestions?

Dear All, Thanks for your help. 1)I used FormCheck=(MO,Basis) and unfortunately it doesn’t work. 2) Dear Mike, you are right, I used an older version (CASINO_2.12.1) and now I get the newer version (CASINO current beta). Also again your right, I followed the process as described in the g09 manual (a...

Dear All I want to do a CASSCF computation for LiH molecule. but gaussiantoqmc can't convert. Could anyone help me? Your Sincerely S. Nasiri ############################# input ###################################### %nprocshared=4 %chk=LIHCAS2.chk # casscf(4,8)/aug-cc-pvtz guess=alter iop(4/46=3,4/2...