Molcas Forum

Mukesh

Member

Registered: 2018-10-05

Posts: 10

Seward related error "function has negative norm". Any solution?

Dear MOLCAS users

I am running a guess orbital calculation and getting an error "function has negative norm". Is this related to the structure of the molecule? Please suggest me how to solve this error.

Many thanks in advance
Mukesh

Last edited by Mukesh (2018-10-11 10:47:57)

Amit Gharu

Member

Registered: 2023-03-07

Posts: 14

Re: Seward related error "function has negative norm". Any solution?

Hi Mukesh
can you please share your input file.

hbakhshi

Member

Registered: 2024-04-23

Posts: 2

Re: Seward related error "function has negative norm". Any solution?

Hi everyone,

I need help with the an error I'm running into which is " a negative norm" in SEWARD calculation. I was wondering if anyone can help with my input file and see if there is something wrong with or the issue might be my structure?

Thanks in advance for any help or thought

&SEWARD
  AMFI
  DOUG
  ANGMOM
    0.4994600 0.3209300 0.1229300 Angstrom
  CHOLESKY
  SDELETe
    1.0d-6
  Basis Set
    Dy.ANO-RCC-VTZP.
    Dy  0.4994600  0.3209300  0.1229300 Angstrom
  End of Basis
  Basis Set
    O.ANO-RCC-VDZP.
      O1   0.5000000  0.4964000  0.2500000 Angstrom
      O11  0.9610000  0.2833000  0.5121000 Angstrom
      O12  0.9664700  0.0664000  0.4199000 Angstrom
      O13  0.5514000  0.2290000  0.3244000 Angstrom
      O14  0.5539000  0.2428000  0.1975000 Angstrom
      O2   0.5035000 -0.0260000  0.1473000 Angstrom
      O21  0.4565300  0.5825000  0.0969000 Angstrom
      O3   0.5372000  0.1851000  0.0326000 Angstrom
  End of Basis
  Basis Set
    O.ANO-RCC-VDZ.
      O22  0.4469900  0.7316000  0.2057000 Angstrom
  End of Basis
  Basis Set
    N.ANO-RCC-VDZ.
      N1  0.7808700  0.1543000  0.2903000 Angstrom
      N2  0.7450700  0.1474000  0.2736000 Angstrom
      N3  0.7393000  0.3519000  0.3814000 Angstrom
      N4  0.7754700  0.3593000  0.3973000 Angstrom
      N5  0.2630000  0.8445000  0.0661000 Angstrom
      N6  0.2279000  0.8543000  0.0413000 Angstrom
  End of Basis
  Basis Set
    C.ANO-RCC-VDZ.
      C1   0.9489000  0.1889000  0.4527000 Angstrom
      C10  0.6851100  0.2295000  0.3053000 Angstrom
      C11  0.6678000  0.1781000  0.2339000 Angstrom
      C12  0.6298000  0.1760000  0.2197000 Angstrom
      C13  0.6092900  0.2189000  0.2786000 Angstrom
      C14  0.6269000  0.2640000  0.3532000 Angstrom
      C15  0.6646000  0.2698000  0.3665000 Angstrom
      C16  0.5691000  0.2297000  0.2662000 Angstrom
      C17  0.4362000  0.6726000  0.1392000 Angstrom
      C18  0.3969000  0.7041000  0.1051000 Angstrom
      C19  0.3849000  0.6614000  0.0289000 Angstrom
      C2   0.9098000  0.2262000  0.4196000 Angstrom
      C20  0.3480000  0.6723000  0.0028000 Angstrom
      C21  0.3233000  0.7287000  0.0522000 Angstrom
      C22  0.3357000  0.7777000  0.1293000 Angstrom
      C23  0.3727000  0.7671000  0.1557000 Angstrom
      C24  0.2843000  0.7413000  0.0238000 Angstrom
      C3   0.8938000  0.1230000  0.3559000 Angstrom
      C4   0.8564100  0.1351000  0.3328000 Angstrom
      C5   0.8347000  0.2503000  0.3741000 Angstrom
      C6   0.8511000  0.3585000  0.4364000 Angstrom
      C7   0.8880000  0.3478000  0.4595000 Angstrom
      C8   0.7951000  0.2533000  0.3524000 Angstrom
      C9   0.7255000  0.2436000  0.3212000 Angstrom
  End of Basis
  Basis Set
    H.ANO-RCC-VDZ.
      H11  0.6818120  0.1437180  0.1937490 Angstrom
      H12  0.6180290  0.1450950  0.1695350 Angstrom
      H14  0.6129370  0.2902270  0.3941930 Angstrom
      H15  0.6765570  0.3007640  0.4164310 Angstrom
      H19  0.4017410  0.6249010 -0.0054960 Angstrom
      H1A  0.5215970  0.5813540  0.2552900 Angstrom
      H20  0.3395370  0.6408090 -0.0494880 Angstrom
      H22  0.3189190  0.8177610  0.1631930 Angstrom
      H23  0.3814120  0.8022640  0.2073700 Angstrom
      H2A  0.4845870 -0.0901480  0.1692320 Angstrom
      H2B  0.5239570 -0.0962150  0.1347130 Angstrom
      H3   0.9083740  0.0434160  0.3279350 Angstrom
      H3A  0.5315630  0.0625850  0.0102140 Angstrom
      H3B  0.5577050  0.2544320  0.0195170 Angstrom
      H4   0.8457450  0.0649480  0.2889550 Angstrom
      H6   0.8365800  0.4409590  0.4634350 Angstrom
      H7   0.8986610  0.4220190  0.5021270 Angstrom
  End of Basis
&RASSCF
	Spin
	6
	Nactel
	9 0 0
	Inactive
	627
	Ras2
	7
	CiRoot
	21 21 1
	OUTOrbital
	SPIN
	21
>> COPY $Project.JobIph JOB001
&RASSCF
	Spin
	4
	Nactel
	9 0 0
	Inactive
	627
	Ras2
	7
	CiRoot
	224 224 1
	OUTOrbital
	SPIN
	224
>> COPY $Project.JobIph JOB002
&RASSI
	Nr of JobIph
	2 21 128
	1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21
	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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128
	SPIN
	MEES
	EJob
	PROP
	3
	'ANGMOM' 1
	'ANGMOM' 2
	'ANGMOM' 3
	EPRG
	7.0D-1
&SINGLE_ANISO
	TYPE
	7
	MLTP
	8
	2 2 2 2 2 2 2 2
	CRYS
	Dy
	UBAR