Molcas Forum

researcher

Member

Registered: 2018-06-01

Posts: 5

multi-line input large number of roots

I am trying to a rasscf state averaged with 100 roots and variable weights. the last 10 roots are weiged 1/10 compared to rest of roots. So in the CIROOT section i need to explicitly specify all the roots which leads to a long tine. As a result the program cannot recognise the input. eg.

****INPUT*************

    CIRoot
      110 110
      1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110
      10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 1 1 1 1 1 1 1 1 1 1

****ERROR during processing**********
 CIRoot                                                                         
  
 110 110                                                                        
  
 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 3
 0
 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 1
 0

*******************************************************************************************************

What should be the correct way to construct an input in such a case ?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: multi-line input large number of roots

With the current code, I'm afraid you are limited to a line of max. 180 characters. If you really need that kind of weighting, it shouldn't be difficult to hard-code.