[molpro-user] ion-molecule complexes

[Terry Frankcombe]

Hi Basir

I haven't looked at you problem specifically, but you must first understand that ion+molecule may not be the ground state of your system.  You cannot specify a proton, you are only specifying a set of nuclei and a certain number of electrons.  The ground state solution to the Schroedinger equation may give you a proton, or it may give you a hydrogen atom (but the system overall will be charged).  Symmetry may help, but your desired ion-molecule state may well be an excited state, in which case you need a multiple state method (and CASSCF would be a method to start with).

Ciao
Terry


________________________________________
From: Molpro-user <molpro-user-bounces at molpro.net> on behalf of KhanBasir Ahamed (자연과학부) <bakhan at unist.ac.kr>
Sent: Wednesday, 2 August 2017 11:32 PM
To: molpro-user at molpro.net
Subject: [molpro-user] ion-molecule complexes

Dear Molpro-users,


I want to calculate the CASSCF(6,6) of an ion-molecule systems.

Let say my system is combined with C6H6 and a proton. First, how

can I specify the proton in input file and optimize the system.

My system geometry is like:


geometry={

13


 C         -0.6931596925       -1.2006150476        0.1796423848
 C          0.6931570863       -1.2006144910        0.1796026913
 C          1.3863149981       -0.0000287248        0.1799706538
 C          0.6931561181        1.2005564671        0.1803769232
 C         -0.6931606133        1.2005559081        0.1804355746
 C         -1.3863185333       -0.0000298165        0.1800262296
 H         -1.2308943392       -2.1319996787        0.1798238218
 H          1.2308925018       -2.1319987535        0.1797333823
 H          2.4617849787       -0.0000284295        0.1804135358
 H          1.2308908249        2.1319408487        0.1811026099
 H         -1.2308960024        2.1319398668        0.1811856960
 H         -2.4617885198       -0.0000304195        0.1805215656
 H          0.0000274022        0.0003511736       -3.8527680733


}


set,nelec=42
set,charge=+1
basis= 6-31G(d)

{rhf
wf,42,1,0}
optg

{put,molden,orb.molden}


But output shows error in molden view. Can anybody help me please.


Best regards.

Basir